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  • 1975-1979
  • 1970-1974  (111)
  • 1971  (111)
  • Atomic, Molecular and Optical Physics  (59)
  • Physical Chemistry  (52)
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Material
Years
  • 1975-1979
  • 1970-1974  (111)
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    Gaussian expansion method for molecular integrals of molecular properties (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 1-11 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The finite Gaussian Expansion method for molecular integrals proposed by Taketa, O-ohata and Huzinaga has been extended to the integrals of molecular properties. The integral formulas of so-called moment, field and field gradient integrals have been derived. It has been numerically shown that in order to evaluate the field and the field gradient integrals based on Slater type orbitals, eight- or ten-term Gaussian expansions are sufficient but this method fails to attain sufficient effective numbers for the moment integrals.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050102
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  • 2
    Electronic Resource
    Electronic Resource
    Time-dependent quantum theory III. Model for vibrational relaxation in crystals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 239-263 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A one-dimensional model consisting of a “diatomic” spring attached on one side to a rigid wall and on the other side to a linear array of mass-springs is proposed as a model for the vibrational relaxation of small solute molecules in host lattices. A modification allowing a change in the equilibrium internuclear extension of the diatomic spring is also incorporated. The Hamiltonian divides naturally into pure diatomic, pure linear crystal, and the two mixed perturbation terms, one giving rise to stepwise vibrational cascade damping accompanied by phonon emission, and the other process, lattice relaxation, giving rise to phonon emission without any change of the quantum number of the diatomic spring. The cascade damping rate for a diatomic spring with a frequency less than the the maximum frequency of the linear crystal is calculated to second-order, and it is shown that the perturbation series converges in this range.An upper bound to the cascade damping rate for a diatomic spring with a frequency greater (i.e., 4.5 ×) than the cut-off frequency of the linear crystal is determined to be very small, λ ≦ 104 sec -;1.The rate for the lattice relaxation process corresponds to a line-width λ = 6 cm -1 at 0K.An explanation for the thermal quenching of the low-temperature luminescence of SO2 is based upon induced cascade-phonon emission.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050302
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  • 3
    Electronic Resource
    Electronic Resource
    On the theoretical foundation of Walsh's rules of molecular geometry in terms of the Hellmann-Feynman theoremAbstracted from part of a D.Phil. thesis submitted by B. M. Deb to the University of Oxford, 1969. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 411-434 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new interpretation of the ordinate in a Walsh diagram for a polyatomic molecule is suggested in terms of the Hellmann-Feynman theorem. This makes use of the fact that in a single-configurational MO wave function the total one-electron density is the sum of individual densities in the occupied orbitals. Walsh-type diagrams have been constructed for three different molecules, water, ammonia and hydrogen peroxide.In H2O and NH3 calculation of the force, and thus of the energy, in terms of the valence angle, is made on the assumption that the central (heavy) atom is kept fixed while each of the lighter atoms moves in a plane containing the principal symmetry axis and the relevant bond, in a totally symmetric fashion; for H2O2 the two oxygen atoms are kept fixed.The angular correlation diagrams obtained reproduce the general features of those obtained by plotting Hartree-Fock MO energies as functions of the valence angles. The conclusion emerges that the force formulation provides a satisfactory pictorial basis for understanding molecular geometry in terms of the balance between the electron-nucleus attractive forces resulting from the charge densities in the occupied MO'S, and the nuclear repulsive forces. However, in the absence of highly accurate charge distributions such an approach is unsuitable for the quantitative prediction of molecular quantities such as valence angles, force constants or energy barriers.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050406
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  • 4
    Electronic Resource
    Electronic Resource
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050501
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  • 5
    Electronic Resource
    Electronic Resource
    Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 477-478 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050411
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  • 6
    Electronic Resource
    Electronic Resource
    All-electrons band structure of Polyene (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 557-563 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this work, we report an all-electron SCF-LCGO-CO computation for the ground state wave-function of an infinite polyenic chain. This work demonstrates that ab initio calculations on the electronic structure of polymers become actually feasible. Our results are compared with previously obtained semi-empirical ones.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050509
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  • 7
    Electronic Resource
    Electronic Resource
    Angular dependence of the retarded dispersion energyThis research was supported in part by a grant from the National Research Council of Canada. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 549-556 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Casimir-Polder retarded dispersion energy is calculated for non-symmetric molecules and the energy is expressed in terms of body fixed axes for the dipole transition moments on each molecule. In the special case of molecules with cylindrical symmetry the potential energy is given in terms of the transverse and longitudinal polarizabilities and in terms of the angles defining the orientation of the axes of the molecules with respect to the intermolecular direction. In the limit of no retardation (R ≪ λ) the result becomes that of London and in the opposite limit of full retardation at large R the potential energy tends to that of Craig and Power.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050508
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  • 8
    Electronic Resource
    Electronic Resource
    The mechanism of binding of polycyclic aromatic hydrocarbons to nucleic acids: A theoretical investigationThis work was supported by grant number CR 66-236 of the Institut National de la sante et de la recherche medicale (intergroupe cancer et leucemie). (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 575-582 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A kinetic model employing calculated atom and bond localization energies to approximate relative activation energies of reaction is used to analyse previously obtained experimental results for in vitro and in vivo chemical binding of polycyclic aromatic hydrocarbons to nucleic acids. It is found that in vitro linkage of hydrocarbons to DNA induced by a microsomal hydroxylating system is compatible with mechanisms involving either attack at the most reactive hydrocarbon center or attack at the most reactive hydrocarbon bond. Independent evidence leads us to favor the former mechanism. Further, the limited experimental data for in vivo linkage of hydrocarbons to DNA is found to be consistent with a model involving attack at the most reactive bond of the molecule: the “K region”. This model is supported by a close parallelism found between extent of hydrocarbons bound to DNA in vivo and the experimentally determined relative reactivities of their K regions.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050511
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  • 9
    Electronic Resource
    Electronic Resource
    The generalized separated electron pair model. II.Taken in part from a thesis submitted to the University of Toronto in partial fulfilment of the requirements for the Ph.D. degree. An application to NH4+, NH3, NH2-, NH2- and N3- (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 605-635 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Separated Electron Pair (SEP) model (Strongly Orthogonal Geminals) and methods for its systematic extension has been applied to the series: NH4+, NH3, NH2-, NH2- and N3-. On going from NH4+ to N3-, the SEP model, in its most general form, recovers 85-75% of the intrapair correlation energy and 60-55% of the interpair correlation energy obtainable with the given basis set. The best wave functions for each species recovered about 45-50% of the total empirical correlation energy which is expected to be very close to the basis set limit. It was apparent that the SEP model yields a set of one-electron functions that are very useful for further improvement of the wave function. This fact apparently remains true even when the SEP model itself gives very poor energies.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050603
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  • 10
    Electronic Resource
    Electronic Resource
    Theory of intermolecular forces. I. On the inadequacy of the usual Rayleigh-Schrödinger perturbation method for the treatment of intermolecular forces (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 273-296 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of intermolecular interaction is examined by using spatial wave functions and the theory of permutation groups. In the special case of interacting 2-electron systems it is proven that the Rayleigh-Schrödinger perturbation method, when starting from the ground state of the unperturbed system, could only give the physically inadmissible mathematical ground state of the complex (totally symmetric spatial eigenfunction). Then this property is considered in the case of arbitrary interacting systems and a general proof is proposed. From these results a general explanation of the inadequacy of the Rayleigh-Schrödinger expansion for the treatment of short range intermolecular interaction is proposed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050304
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  • 11
    Electronic Resource
    Electronic Resource
    Optimized linear combinations of simple exponentials for atomic systems (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 319-333 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hartree-Fock wave functions for the He and Be isoelectronic sequences of ions are calculated using orbitals which are linear combinations of simple exponential functions. By a full optimization of the exponents and coefficients close approximations to the HartreeFock energies were obtained. To the same order of accuracy the resulting Hartree-Fock orbitals require fewer basis functions than used previously. A number of difficulties which arise in the numerical procedures as the size of the basis set is increased are analysed in detail. Similar results are obtained for the Li sequence using the Unrestricted HartreeFock method with and without projection.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050307
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  • 12
    Electronic Resource
    Electronic Resource
    Self consistent molecular orbital calculations on polyatomic molecules: Gaussian approximation for two-electron integrals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 497-503 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A MO-LCAO-SCF treatment is performed on water, ammonia and methane using a recently proposed approximate method.The procedure is found capable of predicting total and orbital energies in close agreement with the results of accurate computations using double ζ basis sets of Slater type orbitals.A comparison is made with the results of similar approximate ab initio procedures.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050503
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  • 13
    Electronic Resource
    Electronic Resource
    Poisson equation for molecular exchange, hybrid and coulomb electron repulsion integrals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 505-512 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The various multicenter exchange, hybrid and Coulomb electron repulsion integrals that occur in molecular quantum mechanics are shown to satisfy a Poisson equation in which an overlap integral plays the role of a source distribution function. Two-, three-and four-center exchange integrals arise from four-center source functions; two- and three-center hybrid integrals arise from three-center distributions; and one- and two-center Coulomb integrals have two-center sources.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050504
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  • 14
    Electronic Resource
    Electronic Resource
    Natural orbital iterations for the ground state of nitric oxideThis work has been partially supported by Grant No. AF-AFOSR-69-1714 from the Air Force Office of Scientific Research. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 539-548 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for the use of natural orbital iterations in limited CI calculations is discussed. This method is then applied to the ground X2II state of the nitric oxide molecule at its experimental equilibrium internuclear separation to yield the total energy, dipole moment, spin densities at each nucleus, and approximate natural spin orbitals for this molecule.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050507
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  • 15
    Electronic Resource
    Electronic Resource
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050601
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  • 16
    Electronic Resource
    Electronic Resource
    Time-dependent quantum theory I. An absorber in an intense radiation field (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 13-34 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A function analogue of the formal operator theory of Goldberger and Watson for the decay of prepared states is developed with a modification that permits treatment of degenerate, interacting intermediate states. The theory is applied to the problem of absorption of radiation by an absorber in a very intense monochromatic beam. In particular, a simple two-level absorber in a resonant monochromatic beam of sufficient intensity to induce transitions from the ground state at a rate exceeding the spontaneous emission rate from the excited state, but still lying well below the optical frequency characterizing the transition, is investigated with the conclusion that the absorption cross-section falls off with the one-half power of the incident intensity. Conditions for the possible experimental verification of this result are presented.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050103
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  • 17
    Electronic Resource
    Electronic Resource
    A computational form for löwdin's alpha functionPart of this work was performed at the University of California, Riverside, where it was supported by a grant from the National Science Foundation. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 111-113 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050108
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  • 18
    Electronic Resource
    Electronic Resource
    On the theory of electron correlation in atoms and molecules: Relation between cluster expansion theory and the correlated wave functions method (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 119-130 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A relation between the cluster expansion theory of many electron wave functions and the correlated wave functions method is established. In this way, the theoretical basis of the method is elucidated and the approximations involved in its application become apparent. General forms of the correlated wave function, differing in certain important respects from that form usually assumed, are derived.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050202
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  • 19
    Electronic Resource
    Electronic Resource
    Analysis of reduced density matrices in the coordinate representation. II. The structure of closed-shell atoms in the restricted Hartree-Fock approximationThis work was supported in part by Research Grant GP-7910 from the National Science Foundation. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 189-214 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron density and the Fermi hole of the ground states of the atoms He, Be, Ne, Mg, Ar, Ca, Zn, and Kr are studied in the restricted Hartree-Fock approximation. The use of single Slater-type orbitals for the free atoms is also discussed.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050206
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  • 20
    Electronic Resource
    Electronic Resource
    Time-Dependent quantum theory. IV. Effect of lattice relaxation on the optical spectra (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 221-234 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The absorption and emission spectra of a diatomic “molecule” connected to an unstrained linear crystal are calculated for the circumstance where the diatomic undergoes a change of equilibrium internuclear separation in the electronic transition. The expansion (or contraction) of the diatomic results in a frequency dependent line-width in the customary Lorentzian expression, and is manifested in the absorption spectrum as an asymmetric tailing to the blue, and in the emission spectrum as an asymmetric tailing to the red. The interaction of the diatomic with the lattice also produces a blue-shift of the absorption spectrum and a red-shift of the emission spectrum. An important consequence of the asymmetry is the apparent loss of integrated intensity of the line. The striking similarity, both in the width and the over-all shape, of the emission line calculated here with those observed in the Vegard-Kaplan band of N2 dissolved in rare gas crystals is discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050208
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  • 21
    Electronic Resource
    Electronic Resource
    The optimum projection technique in many-electron treatmentsSupported by the National Research Council of Canada. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 297-309 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The optimum projection technique is the determination of the best function in the space spanned by a set off f(N, S) linearly independent antisymmetric space-spin eigenfunctions of S2 obtainable from a spatial function made of a product of N-independent orbitals. This is formulated in the spin-free framework. We consider several sets of predetermined orbitals for the lithium 2S state. Both the energy and spin-density are determined for each optimum projected function. The behavior of certain results is explained in terms of the “closeness” of the ls and ls′ split-shell core orbitals.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050305
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  • 22
    Electronic Resource
    Electronic Resource
    On the energy difference between the lP and 3P states of the beryllium isoelectronic sequence (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 335-357 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Wave functions of the 1S (ground state), 3P and 1P states for the beryllium isoelectronic sequence have been obtained in various approximations.The HF 2p orbitals for the 1P and 3P states are similar except for Be, where the 2p orbital is quite diffuse for the 1P state.The difference between the experimental E(1P) - E(3P) and the HF E(1P) - E(3P) is 0.62 eV for Be and 1.17 ∼ 1.40 eV for B+ ∼ F5+. The disagreements are attributed to the correlation effects between the 2s and 2p electrons. This is confirmed by ci calculations.It is shown that a limited basis SCF calculation reproduces the above feature of the HF results if we treat the orbital exponents as the variational parameters. The use of the Slater values for the orbital exponents is shown to be inadequate especially for the Be 1P state.The conclusions of this paper will be useful for discussing the V-T separations of H2 and C2H4.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050308
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  • 23
    Electronic Resource
    Electronic Resource
    The electronic correlation problem and loge localization (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 395-409 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The model of complete loge localization is employed here to develop a practical method for handling correlation effects in atomic and molecular many electron systems. Intraloge correlation is dealt with by an independent variational treatment of pair functions which are continuous and vanish outside a given loge. It is shown that in the context of the model it is possible to compute pair correlation energies for localized single and double bonds in molecules by evaluating only modified atomic integrals. We bypass in this manner the evaluation of multicenter integrals necessary in other formalisms. In addition, the corrections to the model are discussed and in particular it is shown that part of the interloge correlation effects are already described by the loge localized wave function.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560050405
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  • 24
    Electronic Resource
    Electronic Resource
    High orders corrections to the Van der Waals-London forces. II. Interaction of two molecules with isotropic polarizabilities (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 455-467 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The infinite summation of intermolecular ring diagrams is extended to any pair of interacting molecules with isotropic polarizabilities. The calculation no longer requires the use of a minimal basis set. The polarizabilities α,α′ may be factorized at all orders, and an expression is derived, which gives modified Van der Waals energies. For heavy atoms the series converges if αα′/R6 is smaller than 1, R being the interatomic distance. This inequality is easily satisfied for the Van der Waals distances, and in practice the correction due to the high orders of the perturbation expansion remains weak. The role of the EPV diagrams and the connection with a configuration interaction treatment are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050408
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  • 25
    Electronic Resource
    Electronic Resource
    A theoretical investigation of the singly excited two-electron atomic states 1s2s3S and 1s3s3S (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 583-598 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The singly-excited two-electron states 1s2s 3S and ls3s 3S have been investigated by means of the variational perturbation theory procedure. The wave functions have been constructed as linear combinations of Hylleraas terms with hyperbolic factors in t, and the results obtained by carrying the computations through to 10th perturbation order and with 36(37)- 57(58)- and 85(86)-term basic sets, respectively, are reported. These results compare favourably with the corresponding best values from previous conventional variational calculations.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560050512
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    A self-consistent variation-perturbation theory for open shell atomic systems: Calculation of polarizabilities and shielding factors (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 637-646 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper a fully coupled variation-perturbation theory has been introduced for handling open-shell atomic systems in the presence of static perturbations. The static dipolar and quadrupolar polarizabilities and shielding factors for Li, Be+, B2+, B, C+, Na and Al have been calculated and compared with available results. Important sources of discrepancies in previous calculations of shielding factors have been noticed and critically examined. The dipolar shielding factors calculated in this paper show satisfactory agreement with the theoretical N/Z ratio. In the absence of any theoretical test for the quadrupolar shielding factor, the accuracy of the calculations of γ∞, should be judged in the light of the accuracy of the corresponding β∞ values.
    Additional Material: 2 Tab.
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    URL: http://dx.doi.org/10.1002/qua.560050604
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  • 27
    Electronic Resource
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    High orders corrections to the Van der, Waals-London forces. I. A model problem: Two interacting hydrogen molecules is the minimal basis set (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 435-453 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The classical intermolecular Rayleigh-Schrödinger perturbation expansion is used with a finite basis of simple products of single determinants. For two hydrogen molecules with a minimal basis set, one shows that the ring and ladder diagrams dominate the perturbation series. The contributions of the purely intermolecular convex and concave ring diagrams are summed at all orders. The mixed ladder-ring diagrams are also included. The series converges if the norm of the first order perturbed wave function is smaller than ½. The summation multiplies the Van der Waals-London forces by an explicit factor.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050407
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  • 28
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    Announcements (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 475-475 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050410
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  • 29
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    Increased-valence formulae and the bonding of oxygen to haemoglobin (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 479-495 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The molecular orbital configuration for the ground-state of O2 generates the valence formula . “Increased-valence” formulae for triatomic and polyatomic molecules have been developed recently. In them, more electrons participate in bonding than is possible for the familiar valence-bond formulae. Using oxyhaemoglobin as an example of an oxygen carrier, various increased-valence formulae are generated for the FeO2 groups. In the low-energy formulae, the iron is bonded to the above valence formula for O2. Therefore, in contrast to the bonding schemes of Pauling and Coryell, Griffith and Weiss, little reorganization of O2 need occur on formation of HbO2. This conclusion is independent of the mode of co-ordination of iron to the O2.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560050502
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  • 30
    Electronic Resource
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    Bounds to second-order perturbation energies (particularly dispersion) for excited states (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 525-537 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Upper and lower bound expressions are derived to the second-order energy relating to an unperturbed degenerate excited state in those cases where both the first-order energy and the off diagonal matrix elements in the secular equation vanish, making use of the partitioning technique, operator inequalities and inner projection approach. These expressions, which involve an arbitrary basis, are then developed to yield reasonably good bounds to van der Waals dispersion energies for systems of the type H (first excited state)  -  other atom b (ground state). The particular choice of basis used in the development yields the latter bounds easy to evaluate by expressing them in terms of the ground state sum rule values, S(k) of atom b. This same choice is also utilized in Lindner and Löwdin's expressions [1] to obtain bounds to systems of the type H (ground state)  -  other atom b (ground state) that are comparable to those found by other more elaborate semi-empirical methods.
    Additional Material: 3 Tab.
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    URL: http://dx.doi.org/10.1002/qua.560050506
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  • 31
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    Frequency distribution of radiation emitted from excited atomic systemsThis research was supported in part by ARPA under contract AF30(602)-4277. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 565-574 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: General expressions for the time-dependent probability amplitudes of the quantum states of two arbitrary, interacting atoms are calculated when one atom is initially in an excited p state and the other atom is in an s ground state. The lifetimes of the excited states and the line shape of the emitted radiation are obtained as functions of both the atomic separation and the energy difference between the excited states of the two atoms. The emission line shape is shown to be doubly peaked and to agree with the line shape of the radiation scattered by a system of two interacting atoms. The expressions for the lifetimes of the excited states are found to be identical to those obtained for the radiation scattering situation.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560050510
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  • 32
    Electronic Resource
    Electronic Resource
    Origin of the irrational part contained in the angular numerical factors of matrix elements of the Coulomb operator (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 599-603 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: By means of second quantization formalism and angular momenta coupling techniques, we show the reason why the irrational part of the coefficients of the Slater integrals Rk(ab, cd) in the expression \documentclass{article}\pagestyle{empty}\begin{document}$ (\Psi |\sum\limits_{i 〈 j} {e^2 /r_{ij} |\Psi } ') $\end{document} is common to all values of k, a, b, c, d, and depends only on (Ψ∣ and ∣Ψ′).
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560050602
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  • 33
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    Symmetry properties of one- and two-electron molecular integrals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 657-668 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The maximum numbers of distinct one- and two-electron integrals that arise in calculating the electronic energy of a molecule are discussed. It is shown that these may be calculated easily using the character table of the symmetry group of the set of basis functions used to express the wave function. Complications arising from complex group representations and from a conflict of symmetry between the basis set and the nuclear configuration are considered and illustrated by examples.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560050606
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  • 34
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    Continuous degeneracy and energy-localization of molecular orbitalsWork performed in the Ames Laboratory of the US Atomic Energy Commission, Contribution No. 2871. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 683-697 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energy-localization method is examined for continuous degeneracy using a grouptheoretic approach. Conditions for the degenerate orbitals are obtained and an enumeration of symmetry groups where continuous degeneracy may occur is given. It is found that the orbitals may be equivalent under operations not contained in the total symmetry group. An alternative explanation for the free rotation of the lone pairs in F2 is offered.
    Additional Material: 1 Tab.
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    Announcement (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 115-115 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050109
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  • 36
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    Theoretical study of a 1 : 1 complex between quinone and hydroquinone (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 101-110 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Variable Electronegativity Pariser-Parr-Pople method has been successfully applied to calculate the potential energy curve for the formation of a 1: 1 complex between quinone and hydroquinone. A consistent evaluation of core and electronic repulsion integrals is important to obtain a meaningful curve. A computationally simple procedure has been suggested for separating interactions due to electron exchange between the components from other intermolecular interactions. In agreement with experimental deductions the preferred configuration for the quinone-hydroquinone complex is found to be one in which the molecules are in parallel planes with their C - O bonds parallel. The equilibrium separation between the molecular planes is found to be 2.3 Å and the stabilization energy in this position is 1.2 eV. In this equilibrium position forces due to electron exchange constitute the major contributing factor to the stability of the complex.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050107
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    Padé approximants to physical properties via inner projectionsSponsored in part by the Swedish Natural Sciences Research Council and in part by the Air Force Office of Scientific Research (OSR) Through the European Office of Aerospace Research (OAR) United States Air Force under Grant EOOAR-70-0073. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 131-156 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The [N, M] Padé approximants to functions formally associated to power series expanssions are expressed in terms of expectation values of inverse matrices. These formulae, which can be derived by the inner-projection technique, lead to a simple analysis of the properties of serveral approximation methods and their inter-relationships, in particular Gaussian integration, continued factorization and Padé approximations, which are of current interest in the calculation of physical properties. A relation with Fredholm integral equations and expansions of the resolvent is also discussed.The use of operator inequalities in a systematic fashion is particularly convenient when both the function being approximated and the coefficients of the power series have physically meaningful expressions as moments of operators.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050203
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  • 38
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    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050301
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  • 39
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    A perturbed generalized eigenvalue equation for the helium atom. II (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 387-394 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Schrödinger equation for helium is written as a generalized eigenvalue equation which is solved for the ground state using perturbation theory. Two zero order equations are used and defined implicitly by specifying their eigenvalues and eigenfunctions. In both cases the eigenfunctions are taken to be the complete discrete set of products of eigenfunctions of the generalized eigenvalue equation for the hydrogen atom. To complete the definition the zero order eigenvalues are needed and two different intuitive choices are made. In the better of our two calculations an energy of -2.9014 a.u. is obtained for helium using the perturbation theory to second order.
    Additional Material: 1 Tab.
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    URL: http://dx.doi.org/10.1002/qua.560050404
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  • 40
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    On the Mavroyannis-Stephen relativistic long-range interaction energy term between optically active molecules (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 469-473 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The relativistic long-range intermolecular interaction energy term of Mavroyannis and Stephen is estimated for some amino acids by using optical rotatory dispersion data and for hexahelicene by using theoretical values of excitation energies and rotational strengths. The result shows that the interaction energy may be significant for the interaction between some essentially dissymmetric chromophores such as hexahelicene, but that it is unimportant for other cases.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050409
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  • 41
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    A note on the theory of interatomic long-range forces (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 478-478 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050412
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    Self-consistent calculation of excited 3P state wave functions of atoms (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 647-655 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A variation perturbation method in the Hartree-Fock scheme has been described to calculate excited 3P state wave functions of atoms. The starting wave functions are obtained from a study of the singularities in the dynamic polarizability calculation [1]. The 23P, 33P and 43P states of He, Li+, Be2+, B3+ and C4+ are studied. The results obtained are in satisfactory agreement with experimental values and with other accurate theoretical estimates.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050605
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    A comment on the super-secular-equation in a symmetry adapted basis (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 699-702 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The super-secular-equation has been introduced by Löwdin to discuss the Schrödinger equation in terms of a linearly dependent basis. The method is shown to be particularly simple when the basis is a symmetry adapted one. By expanding the secular equation a formula giving a good estimate of the eigenvalue is obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050609
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    Electronic absorption spectra for free hydrazyl radicals, their ionic forms and initial hydrazines (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 513-524 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The results of the calculations of π-π* transition energies of some free hydrazyl radicals, their ionic forms and initial hydrazines by the SCF-MO-LCAO method with restricted configuration interaction are presented. The comparison of the data obtained with the electronic spectra experimentally found, revealed that the absorption of radical solutions in the visible area was due to the electronic structure of radical molecules, the contribution of ionic forms to the absorption being negligible.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560050505
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    Perturbational calculation of the exchange forces in the two lowest states of the hydrogen molecule (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 85-99 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The interaction energies in the ground (X1Σg+) and the first excited (b3Σu+)states of the hydrogen molecule were calculated using the modified Jansen and Byers Brown perturbation method. Calculations were performed for nine values of the internuclear distance R in the range 5 a.u. ≦ R ≦ 9 a.u. The present results were compared with the interaction energies calculated by four other perturbation methods as the expectation values of the H - E0 operator with the function accurate up to the first order. The results show that the method can give satisfactory values of the interaction energies.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560050106
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    Analysis of reduced density matrices in the coordinate representation. I. Definitions and basic formulasThis work was supported in part by Research Grant GP-7910 from the National Science Foundation. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 177-187 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The probability interpretation of density matrics is reviewed and certain quantities suggested for study by means of diagrams. The case of a “spin-symmetric ensemble” is further discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050205
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    On a formula of Braun and Rebane for variational bounds to overlap (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 215-220 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A recent formula of Braun and Rebane for variational bounds to overlap is shown to be closely related to the methods of Rayner and of Weinhold for the same problem, and is extended to give upper and lower bounds to overlap in both ground and excited states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050207
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    Computation of LCAO wave functions for ground states of polymers and solids (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 67-84 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The LCAO form of the Hartree-Fock method is discussed in its application to crystals. General formulae are given for obtaining Fourier coefficient of electronic density (in direct space) as well as of the band structure (in momentum space). Finally, it is shown that in its LCAO form, Slater-Hartree-Fock equations are very simple and that this method is of interest for numerical applications. Special integrals occurring in this formalism are evaluated for a Gaussian basis in the last part of this paper.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050105
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    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050201
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  • 50
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    Configuration interaction study of X-ray and fast electron scattering factors for light atomic systems (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 157-175 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A study of X-ray and fast electron scattering by light atoms and ions has been carried out in the first Born approximation. Coherent and incoherent scattering factors calculated with configuration interaction wave functions are compared with those obtained with Hartree-Fock wave functions. These configuration interaction wave functions involve only L-shell correlation. It is shown that the changes in the coherent scattering factors due to configuration interaction are not negligible and that the electron correlation effects on the incoherent scattering factors are important. Tables of coherent and incoherent scattering factors for light atomic systems are given.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560050204
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    Theta-Function overlap approximation applied to the energy of cyclic polyenes (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 235-238 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050209
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    Effect of semi-empirical parameters on the triplet energy levels and triplet-triplet transition in benzene (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 265-272 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Triplet energy levels and triplet-triplet transition in benzene have been calculated semi-empirically by considering CI up to and including doubly excited configurations and using various values of the core resonance and electron repulsion integrals. The usual method of calibrating β (core resonance integral) from one of the observed transitions in the semi-empirical methods is critically examined with respect to the triplet levels of this molecule. Semi-empirical parameters are found to have a pronounced effect on the energy of the triplets and the triplet-triplet transitions; but the intensities of such transitions are quite insensitive to the choice of such parameters.Numerical results show several 3B1u → 3E2g transitions of various intensities. Out of these, the transitions which correspond energetically to the observed triplet-triplet bands are found to have low intensity. Some strong triplet-triplet bands are predicted in the far ultra violet region.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560050303
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    Many-electron problems III scaling of the density distributions and the potential fields (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 311-317 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Hellmann-Feynman theorem has been used to prove some energy relations. In this paper it is shown that in a scaled co-ordinate system both the charge density and the potential field of neutral atoms may be scaled so that the corresponding scaled quantities are independent of the atomic number. In the proof the momentum theorem of real functions is used.
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    Correlation problems in atomic and molecular systems IIISee [1] for Parts I and II.. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methodstSee [2].Part of this work was carried out at the Institute of Physical Chemistry, Czechoslovak Academy of Sciences, Prague, Czechoslovakia. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 359-379 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The equations of the coupled-pair many-electron theory (CPMET) for the closed shell systems are rederived both in the spin-orbital and orbital forms without the use of second quantization, Wick's theorem or the technique of Feynman-like diagrams. Only the Slater rules are used for the calculation of necessary matrix elements. A comparison with earlier papers shows clearly the usefulness and conceptual simplicity of the mathematical methods of quantum field theory both in the derivation of the CPMET, in spin-orbital form, and in the process of excluding spin variables.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050402
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    Ab initio calculation of electronic states of the ions H4+ and H5+ (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 669-682 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electronic state calculations for the ions H4+ (with symmetries D4 and C2v) and H+5 (with symmetries D5 and D2d) are made using the valence-bond method. All the configurations obtained from the given set of 1s-functions of Slater type are taken into account. Space functions are used throughout the computation (“spin-free quantum chemistry”). Preliminary quasidiagonalization of the secular equation is implemented by the construction of the multiplet eigenfunctions 2S+1Γ(α) from the initial variational functions. The results of the calculations are as follows: the ion H+4 is unstable, the ion H+5 is stable with equilibrium nuclear conformation of symmetry D2d and with the energy of dissociation into H+3 and H2 near 4 eV.
    Additional Material: 7 Ill.
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    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050401
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  • 57
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    The isotropic invariants of fifth-rank cartesian tensors (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 381-386 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An orthonormal set of irreducible fifth-rank tensors having the required permutation symmetry is constructed. Various problems not encountered in the analogous problem for tensors of ranks two, three, four and six are discussed.
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    URL: http://dx.doi.org/10.1002/qua.560050403
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  • 58
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    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050101
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  • 59
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    Time-dependent quantum theory II. Absorption of light by dimers: Quantum theory and classical analogy (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 35-65 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The quantum theory of light absorption by a pair of neighboring absorbers is developed in the point dipole approximation for the circumstance where excited states decay only by radiative damping. Comparison with classical local field theories, in which the monomers are represented by constant, frequency-dependent complex polarizabilities, shows that these local field theories are valid for non-harmonic absorbers only in the weak interaction limit, and only when there exist no states with both monomers simultaneously excited (e.g. one excited vibrationally, the other electronically) that are nearly degenerate with the single excitation states and also connected to them by appreciable transition moments. Failure of the local field theories is, thus, shown to be a consequence of the non-harmonic nature of real absorbers.Using a general relation between the level-shift function and complex polarizability, a recipe is formulated for calculating the complex polarizability and spectrum of a dimer.
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    Rates and mechanism of alkyne ozonationThis paper presents the results of one phase of research carried out at the Jet Propulsion Laboratory, California Institute of Technology, under Contract No. NAS 7-100, sponsored by the National Aeronautics and Space Administration. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 161-173 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The rates and products of the reactions of ozone with acetylene, methylacetylene, dimethylacetylene, and ethylacetylene have been studied in a long-path infrared cell at 21 ± 1°C. The gas phase reaction gives products formed by cleavage of the carbon-carbon triple bond. A mechanism is proposed that involves formation of a short-lived acid anhydride intermediate, which is energized by virtue of the reaction exothermicity and undergoes unimolecular decomposition. Formation of an α-dicarbonyl was observed in every case, but there is evidence that a side reaction on the walls accounted for that product. The general relationship between alkyne and alkene ozonation is discussed. The rate measurements showed that, unlike the alkenes, the rate of alkyne ozonation is not greatly affected by substitution with simple alkyl groups. The rate constant for C2H2 agrees with earlier work and thus provides additional support for the previously derived high A-factor for acetylene ozonation relative to alkenes.
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  • 61
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    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971) 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030301
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  • 62
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    The pyrolysis of neopentane at small extents of reaction (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 197-213 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The pyrolysis of neopentane, at small extents of reaction, was studied by gas chromatography, in Pyrex reaction vessels between 450° and 530°C and in the initial pressure range 25-200 mm Hg. At initial time, this thermal decomposition can be essentially represented by a homogeneous long-chain radical mechanism. The rate constant of the unimolecular initiation process is approximately given by the expression \documentclass{article}\pagestyle{empty}\begin{document}$$k_{\rm 0} \simeq 10^{13} {\rm exp}\left({\frac{{50,000}}{{RT}}} \right){\rm mole}^{- {\rm 1/2}} {\rm .ml}^{- {\rm 1/2}} {\rm .s}^{- {\rm 1}}$$\end{document} The initial rate constant of the global reaction (order 3/2) is nearly equal to \documentclass{article}\pagestyle{empty}\begin{document}$$k_{\rm 1} + 10^{16.8} {\rm exp}\left({\frac{{82,000}}{{RT}}} \right){\rm s}^{- {\rm 1}}$$\end{document} This reaction is strongly inhibited by propene or isobutene and self-inhibited by the isobutene formed; an interpretation of all these inhibition phenomena of the neopentane pyrolysis is proposed. Our observations and conclusions, which have been summarized in communications during 1968 and 1969, are compared to those of other authors, particularly to the recent ones of Purnell and colleagues [13] and of Taylor and colleagues [14], [15].
    Additional Material: 7 Ill.
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    Multistage reactions, equilibrium, and detailed balancing: A linear algebra approach (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 491-499 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Methods of linear algebra are applied to (a) the problem of determining whether detailed balancing for some or all stages of a chemical process is implicit from the existence of steady state for some or all of the chemical species involved, and (b) the formulation of general concentration-type equilibrium relationships solely from kinetic considerations and the assumption of full detailed balancing.
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    The reactions of O(1D) with ozone and nitrous oxide (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 501-508 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ozone was photolyzed at room temperature in the presence of N2O at 2537 Å and 2288 Å to produce O(1D) atoms. These atoms can react with either O3 or N2O via From the quantum yield of N2, the relative rate constants k6a/k6 and k2/k6 could be obtained, where k6 + k6a + k6b. The former rate constant ratio was found to be 0.37 ± 0.03 at 2537 Å and 0.33 ± 0.03 at 2288 Å, in good agreement with an earlier report from our laboratory. The ratio k2/k6 was found to be 2.6 at 2537 Å, but 4.1 at 2288 Å. The difference in the two numbers, if real, may reflect differences in reactivity due to different amounts of excess translational energy in the O(1D) atom at the two wavelengths.
    Additional Material: 3 Ill.
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    Second international symposium on gas kinetics, July 5-9, 1971, University College of Swansea, United Kingdom (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 553-554 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030608
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    Disproportionation-combination ratios of small alkyl radicals formed by the mercury-photosensitized hydrogenation of olefins in the gas phase (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 523-534 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Disproportionation-combination ratios have been obtained for small alkyl radicals produced in the mercury-photosensitized hydrogenation of ethylene, propylene, butene-1, butene-2, and isobutene. For conditions favoring thermalized radicals, kd/kc (ethyl, ethyl) = 0.14, kd/kc (isopropyl, isopropyl) = 0.69, kd/kc (isopropyl, n-propyl) = 0.41, kd/kc (2-butyl, 2-butyl) = 0.77, kd/kc (2-butyl, n-butyl) = 0.45, and kd/kc (t-butyl, t-butyl) = 3.1. The results are consistent with kd/kc (n-propyl, n-propyl) = 0.15 and kd/kc (n-butyl, n-butyl) = 0.14. The general agreement between these disproportionation-combination ratios and those obtained where photolytic radical sources have been used indicates that under appropriate conditions, H atom addition to olefins is a suitable source for the study of thermalized alkyl radicals and may be especially useful for larger alkyl radicals for which clean photolytic precursors are not available.
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    Disproportionation-combination ratios of large branched alkyl radicalsThis work was supported by the Office of Naval Research. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 535-551 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The disproportionation-combination reactions of radicals 4,4-dimethylpentyl-2 and 2,4-dimethylpentyl-2, produced by collisional stabilization of the respective chemically activated species, have been studied at 298°K, with and without getter radicals. Use of getters t-C4H9 and C2H5 with 4,4-dimethylpentyl-2, and of iso-C3H7 with 2,4-dimethylpentyl-2 yielded disproportionation-combination ratios ω for parent-getter and t-C4H9-C2H5 cross reactions, and for the mutual reaction of t-C4H9 radicals. The unstabilized hot radicals decompose, and these experiments also yielded values for the high-pressure rate constant ka∞ of 1.70 × 108sec-1 and 2.11 × 107sec-1 for 4,4-dimethylpentyl-2 and 2,4-dimethylpentyl-2, respectively. The results, compared to those for other large alkyl radical systems obtained earlier, suggest that steric effects influence the accessibility of H atoms for transfer.
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    Kinetics of the gas phase reaction of methyl benzoate with bromine and iodine: The methoxyl C—H bond strength of methyl estersThis work supported in part by Grant No. 00353-06 from the Environmental Protection Agency, Air Pollution Control Administration. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 509-522 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The gas phase reactions of PhCOOCH3 with I2 and Br2 were studied spectrophotometrically in a static system over the temperature ranges 344-359° and 246-303°, respectively. For each system the initial rate was first order in PhCOOCH3 and half order in halogen as the concentration of PhCOOCH3 was varied from 1.4 to 15.2 torr, that of I2 from 6.2 to 26.4 torr, and that of Br2 from 3.0 to 13.6 torr. The rate-determining step is the extraction of a methoxyl hydrogen atom: Empirical assignment of A-factors for k1 lead to \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm log(k}_{\rm 1} {\rm /M}^{- {\rm 1}} {\rm sec}^{- {\rm 1}} {\rm) = (11}{\rm .5} \pm {\rm 0}{\rm .3)} - (29.9 \pm 0.8)/\theta $$\end{document} for the I2 system, and to \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm log(k}_{\rm 1} {\rm /M}^{- {\rm 1}} {\rm sec}^{- {\rm 1}} {\rm)} = {\rm (11}{\rm .3} \pm {\rm 0}{\rm .3)} - (14.6 \pm 0.8)/\theta $$\end{document}for the Br2 system, where φ = 2.303RT in kcal/mole. Combined with the assumption that E-1 = 1 ± 1 kcal/mole and 2 ± 1 kcal/mole for HI and HBr, respectively, DH2980 (PhCOOCH2—H) calculated from the two systems shows excellent agreement at 100.2 ± 1.3 kcal/mole and 100.1 ± 1.3 kcal/mole. Using a value of δHf,2980 (PhCOOMe) = -65.6 ± 1.5 kcal/mole obtained from group additivity estimates, δHf,2980 (PhCOOCH2) is calculated to be -16.7 ± 2.0 kcal/mole. Unimolecular decomposition of the Ph(CO)O°CH2 radical was also observed: \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm Ph}\left( {{\rm CO}} \right){\rm O\dot CH}_{\rm 2} \mathop {\hbox to 20pt{\rightarrowfill}}\limits^3 {\rm Ph\dot CO} + {\rm H}_{\rm 2} {\rm CO} $$\end{document} with a rate constant equal to \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm log(}k_{\rm 3} {\rm /sec}^{- {\rm 1}} {\rm)} = {\rm (15} \pm {\rm 0}{\rm .5)} - (26 \pm 3)/\theta $$\end{document} The abnormally high methoxyl C—H bond strength is discussed in relation to the bonding in ethers, alkanes, and esters.
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    A critical review of the kinetics of the dissociation-recombination reactions of fluorine and chlorineThis work was supported by the Office of Standard Reference Data, N.B.S., and the Naval Ordnance Systems Command ORD 3311 as part of a program to foster production of tables of chemical kinetics. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 39-68 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A critical evaluation of the rates of the dissociation and recombination reactions of fluorine and chlorine is given. Data are presented graphically and in tabular form. The effect of various third bodies is discussed. Rate expressions for specified temperature ranges are recommended, while comparison with theoretical values obtained from the Benson and Fueno theory is made where applicable.
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    Hydrogen abstraction from organosilicon compounds. The reactions of fluoromethyl radicals with tetramethylsilane. Polar effects in gas phase reactions (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 69-84 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The photolysis of 1,1,3,3-tetrafluoroacetone has been reinvestigated as a source of CHF2 radicals at temperatures up to 578°K, and the following rate constant ratio was determined for the reactions θ= 2.303 RT in kcal/mole. 1,1-Difluoro- and 1,1,3,3-tetrafluoroacetone were photolyzed in the presence of tetramethylsilane, and Arrhenius parameters were measured for the hydrogen abstraction reactions: R + Me4Si → RH + Me3SiCH2 TextRT(°K)E (kcal/mole)log A (mole-1cc sec-1)log k (500°K) (mole-1cc sec-1)CH2F473-58612.00 ± 0.3011.68 ± 0.126.44CHF2416-52610.18 ± 0.3311.65 ± 0.157.21By comparing with previous data on the CH3 and CF3 reactions, the activation energies were interpreted in terms of the enthalpy changes for the reactions and a polar effect operative between the attacking fluoromethyl radicals and the substrate which tends to reduce the activation energy progressively as the fluorine content of the radical increases. This polar effect, which decreases the activation energy for hydrogen abstraction from SiMe4 along the series CH3, CH2F, CHF2, and CF3, is in marked contrast to the polar repulsion between the fluorinated radicals and SiHCl3 which was tentatively proposed to explain the increase in activation energy observed in the same series of reactions with SiHCl3.
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    Chlorine-photosensitized oxidations of chloroethanes and chloroethylenes in the gas phase (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 89-96 
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    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Long-chain chlorine-photosensitized oxidation has been observed in the gas phase at about 355°K for 1,1,2,2- and 1,1,1,2-C2H2Cl4, C2HCl5, and C2Cl4 but not for C2H6, 1,2-C2H4Cl2, 1,1,1-C2H3Cl3, C2H4, and 1,2-C2H2Cl2. This is shown to depend on the exothermicity of the dissociation of the chloroethoxy radicals which must be involved in each reaction system.
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    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971) 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030201
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    The thermal isomerization of cyclobutenes. XVI. 1,2-bis(trimethylsiloxy)cyclobutene (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 85-88 
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    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The gas phase thermal isomerization of 1,2-bis(trimethylsiloxy)cyclobutene has been studied in the temperature range 172°-204°C. The reaction is homogeneous, kinetically first order, and yields 2,3-bis(trimethylsiloxy)buta-1,3-diene as the only product. The rate constants fit the Arrhenius equation \documentclass{article}\pagestyle{empty}\begin{document}$$ \begin{array}{*{20}c} {k = 10^{13.509 \pm 0.120} \exp \left( {{{ - 148,920 \pm 1060\,{\rm J}\,{\rm mole}^{ - 1} } \mathord{\left/ {\vphantom {{ - 148,920 \pm 1060\,{\rm J}\,{\rm mole}^{ - 1} } {RT}}} \right. \kern-\nulldelimiterspace} {RT}}} \right)\sec ^{ - 1} } \hfill \\ {\left[ {k = 10^{13.509 \pm 0.120} \exp \left( {{{ - 35,590 \pm 250\,{\rm cal mole}^{ - 1} } \mathord{\left/ {\vphantom {{ - 35,590 \pm 250\,{\rm cal mole}^{ - 1} } {RT}}} \right. \kern-\nulldelimiterspace} {RT}}} \right)\sec ^{ - 1} } \right]} \hfill \\ \end{array}$$\end{document} These results, taken with those obtained previously, demonstrate the insensitivity of the kinetics of the reaction to the nature of the groups substituted on the 1- and/or 2-positions of the cyclobutene ring.
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    The photolysis of N2O at 1470 Å (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 269-282 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The photolysis of pure N2O, N2O and N2, and N2O and C3H6 mixtures at 1470 Å and room temperature has been studied to determine the relative importance of the primary processes. The results are where φ{O(1D)} = 0.515 represents both the O(1D) produced in the primary act and that produced by collisional quenching of O(1S); φ{N2(3Σ)} = 0.084 represents only that portion of N2(3φ) which dissociates N2O on deactivation; and φ{O(1S)} = 0.38 - ±{N(2D)} represents only that portion of O(1S) which enters into chemical reaction with N2O. If the reaction of O(1S) with N2O yields only N2 and O2 as products, which seems likely from potential-energy curve considerations then ±{O(1S)} = 0.135 ± 0.06 and φ{N(2D)} = 0.245 ± 0.06. Young and coworkers [4] have found from spectroscopic observations that the total quantum yield of O(1S) is about 0.5. Thus it can be concluded that collisional removal of O(1S) by N2O yields mainly O(1D) with chemical reaction being less important. Furthermore, most of the O(1D) is produced this way, and the true primary yield of O(1D) is about 0.15. The metastable N(2D) is not deactivated by N2O, but is removed by chemical reaction to produce N2 and NO. The results further indicate that N2(3Σ) dissociates N2O at least 80% of the time during quenching. The relative efficiency of N2O compared to N2 is about 2 for the removal of O(1D). O(1S) is removed about 90 times as efficiently by C3H6 as by N2O.
    Additional Material: 2 Ill.
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    Some hydrogen abstraction reactions of the trichloromethyl radical (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 283-289 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The gas phase photolysis of CCl4 in the presence of several alkanes has been used to obtain Arrhenius parameters for the abstraction of hydrogen atoms by the CCl3 radical: The following log k4 values were obtained: TextRHlog k4c-C5H10,\documentclass{article}\pagestyle{empty}\begin{document}$$12.00 \pm 0.21 - \frac{{10,700 \pm 400}}{{2.3RT}}$$\end{document}n-C6H14\documentclass{article}\pagestyle{empty}\begin{document}$$11.81 \pm 0.18 - \frac{{10,800 \pm 300}}{{2.3RT}}$$\end{document}2,3-Dimethylbutane\documentclass{article}\pagestyle{empty}\begin{document}$$10.88 \pm 0.11 - \frac{{8,200 \pm 200}}{{2.3RT}}$$\end{document}c-C7H14\documentclass{article}\pagestyle{empty}\begin{document}$$12.07 \pm 0.43 - \frac{{9,900 \pm 800}}{{2.3RT}}$$\end{document}Methylcyclohexane\documentclass{article}\pagestyle{empty}\begin{document}$$11.75 \pm 0.26 - \frac{{9,900 \pm 500}}{{2.3RT}}$$\end{document}c-C8H16\documentclass{article}\pagestyle{empty}\begin{document}$$12.11 \pm 0.29 - \frac{{9,600 \pm 500}}{{2.3RT}}$$\end{document}The results are compared to those for CH3 and CF3 radicals.
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  • 76
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    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971) 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030401
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  • 77
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    Abstraction of hydrogen by methyleneThis work was partially supported by the U.S. Atomic Energy Commission and the National Aeronautics and Space Administration. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 293-305 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The photolysis of CD2CO at 313 nm in the presence of neopentane was carried out over the temperature range 576-706 K. Analysis of the products and isotopic analysis of the methanes demonstrate abstraction of H from neopentane and D from CD2CO by methylene. The relative kinetics of abstraction of H and D have been measured over the temperature range, and the absolute value for the collision yield of the abstraction of H from neopentane by CD2 at 653 K has been been estimated to be about 1.5 × 1011 mole-1 cm3 sec-1, a value 103 times larger than the corresponding reaction of CH3.
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  • 78
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    The reactions of CF3 and CD3 radicals with boron trimethyl (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 307-317 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hydrogen abstraction from boron trimethyl has been studied using the abstracting radicals CF3 and CD3, from the photolysis of the corresponding ketones over the temperature range of 150° to 300°C. The following Arrhenius parameters were obtained: \documentclass{article}\pagestyle{empty}\begin{document}$$\begin{array}{l} {\rm (CD}_{\rm 3} {\rm + BME}_{\rm 3} {\rm); log }A{\rm = 11}{\rm .8, }E{\rm = 9}{\rm .98 kcal/mole} \\ {\rm (CF}_{\rm 3} {\rm + BMe}_{\rm 3} {\rm); log }A{\rm = 11}{\rm .6, }E{\rm = 6}{\rm .59 kcal/mole} \\ \end{array}$$\end{document} The difference ECD3 - ECF3 in the case of BMe3 is considered due, in part, to polar effects. An exchange reaction is proposed for both CF3 and CD3 in collisions with BMe3: \documentclass{article}\pagestyle{empty}\begin{document}$${\rm R} + {\rm B}({\rm Me})_3 \to {\rm Me} + {\rm RBMe}_2$$\end{document} Radical combination of CF3 and CH2BMe2 leads to a hot molecule which undergoes a β-fluoro rearrangement elimination process, or a stabilized molecule which can thermally decompose:
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  • 79
    Electronic Resource
    Electronic Resource
    The mercury-sensitized oxidation of carbon monoxide (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 319-341 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mercury-photosensitized oxidation of CO was studied at 275°C over a wide range of [O2]/[CO] ratios in the absence and presence of the oxygen atom scavenger 2-trifluoromethylpropene (TMP) and at 25°C at low [O2]/[CO] ratios in the presence of TMP. By following the quantum yield of CO2 production, Φ {CO2}, as a function of the [O2]/[CO] ratio, the reactions of vibrationally excited CO (v υ 9) and electronically excited O2, probably in the c1Σ-u state, were studied. At low [O2]/[CO] ratios the predominant reactions are of vibrationally excited CO (v υ 9). Relative rate constants for chemical reaction versus deactivation of CO (v υ 9) were obtained. At higher [O2]/[CO] ratios, the principal reactions are of electronically excited O2. Relative rate constants for chemical reactions and deactivation of this electronically excited O2 with CO, O2, and TMP were obtained. From the effect of total pressure on Φ {CO2}, it is proposed that an intermediate CO3 is formed in the reaction of electronically excited O2 with CO.
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  • 80
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    The free-radical reaction of tri-n-butyltin hydride with peroxidesIssued as NRCC Number 12000. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 343-357 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Rate constants for the tri-n-butyltin radical (Sn ·) induced decomposition of a number of peroxides have been measured in benzene at 10°C. The values range from ∼100 M-1 sec-1 for di-t-butyl peroxide to 2.6 × 107 M-1 sec-1 for di-t-butyl diperoxyisophthalate. The majority of the peroxides, including diethyl peroxide, diacetyl peroxide, and t-butyl peracetate, have rate constants of ∼105 M-1 sec-1. It is shown that di-n-alkyl disulfides are ten times as reactive toward Sn · as di-n-alkyl peroxides, although the exothermicities of these reactions are ∼15 and ∼39 kcal/mole, respectively. The enhanced reactivity of the disulfides is attributed to the easier formation of an intermediate or transition state with 9 electrons around sulfur, compared with an analogous species with 9 electrons around oxygen.The following bond strengths (kcal/mole) have been estimated: D[Sn—OR] = 77; D[Sn—H] = 82; D[Sn—SR] = 83; and D[Sn—OC(O)R] = 86, where R = alkyl. Rate constants for reaction of Sn · with some benzyl esters have also been measured. It has been found that t-butoxy radicals can add to benzene and abstract hydrogen from benzene at ambient temperatures.
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  • 81
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    Report on the international colloquium on chemically induced dynamic nuclear polarization and its impact on the study of reaction mechanisms, Brussels, Belgium, March 18-19, 1971 (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 375-376 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030407
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  • 82
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    Kinetics of the gas-phase reaction of cyclopropylcarbinyl iodide and hydrogen iodide. Heat of formation and stabilization energy of the cyclopropylcarbinyl radicalThis work was supported, in part, by Grant No. AP 00353-06 of the National Air Pollution Control Administration, Environmental Protection Agency. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 359-374 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The rate of the gas phase reaction \documentclass{article}\pagestyle{empty}\begin{document}$$\Delta - {\rm CH}_{\rm 2} - {\rm I + I} \cdot {\rightleftharpoons}\Delta - {\rm CH}_{\rm 2} \cdot + {\rm I}_{\rm 2}$$\end{document} has been measured spectrophotometrically over the range 480°-550°K. The rate constant fits the equation \documentclass{article}\pagestyle{empty}\begin{document}$${\rm log}k{\rm (M}^{- {\rm 1}} {\rm sec}^{- {\rm 1}} {\rm)} = {\rm (11}{\rm .4} \pm {\rm 0}{\rm .1)} - (16.8 \pm 0.2)/\theta$$\end{document} where θ = 2.303RT in kcal/mole. This result, together with the assumption that the activation energy for the back reaction is 0 ± 1 kcal/mole, allows calculation of DH0298 (Δ—CH2—H) = 97.4 ± 1.6 kcal/mole and ΔH0f 298 (Δ—CH2·) = 51.1 ± 1.6 kcal/mole. These values correspond to a stabilization energy of 0.4 ± 1.6 kcal/mole in the cyclopropylcarbinyl radical.
    Additional Material: 7 Ill.
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  • 83
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    The disproportionation-combination ratio and its correlation with the entropy change (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 379-380 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030409
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  • 84
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    The disproportionation-combination ratio and its correlation with the entropy change (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 377-378 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030408
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  • 85
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    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971) 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030501
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  • 86
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    A preliminary study of the reaction between nitrous oxide and nitrogen dioxide (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 381-383 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/kin.550030410
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  • 87
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    Orientation of addition of hydrogen atoms to propylene, butene-1, and isobutene (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 395-410 
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    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The orientation of addition of H atoms to the asymmetric olefins propylene, butene-1, and isobutene has been determined as a function of atom concentration, olefin concentration, hydrogen pressure, total pressure, and olefin conversion. Conditions have been determined for which complicating secondary processes are believed to be unimportant. The percentage of nonterminal addition is 5.7, 5.7, and 0.48 for propylene, butene-1, and isobutene, respectively. From these data activation energy differences between nonterminal and terminal addition of 1.7 and 3.2 kcal/mole for the linear olefins and isobutene, respectively, may be calculated. For D atom addition to propylene, a small isotope effect was observed, nonterminal addition being 5.4%. These observations are consistent with a predominantly free radical or electroneutral character for H atoms.
    Additional Material: 9 Ill.
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  • 88
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    Reactions of radicals. XXVI. On the use of activation parameters as a test for concerted decomposition of initiatorsAbstracted in part from the Ph.D. Dissertation of Kennedy Smith, Louisiana State University, Baton Rouge, August 1969. This work was partially supported by Grant GM 11908 from the National Institutes of Health, U.S. Public Health Service. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 387-394 
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    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In 1958, Bartlett and Hiatt [1] suggested that the number of bonds which are rotationally “frozen” at the transition state for decomposition of peresters can be determined from the magnitude of the values of ΔH
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  • 89
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    Very low-pressure pyrolysis. IV. The decomposition of i-propyl iodide and n-propyl iodideThis work was supported in part by NASA Contract NAS7-472 (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 411-426 
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    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The decomposition rate constant of i-PrI under conditions of very low-pressure pyrolysis (VLPP) is completely consistent with the well-known high-pressure Arrhenius parameters and the RRK(M) theory. The decomposition of n-PrI under the same conditions proceeds via two pathways, the anti-Markownikoff dehydroiodination and C—I bond scission. The data, analyzed by taking into account the mutual interaction of the two pathways, is completely consistent with the known Arrhenius parameters for the bond scission step and, when combined with a reasonable A-factor, yields an activation energy for HI elimination which is as predicted for these semi-ion pair transition states.
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  • 90
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    A kinetic study of the thermal elimination of hydrogen fluoride from 1,2-difluoroethane. Determination of the bond dissociation energies D(CH2F—CH2F) and D(CH2F—H). (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 427-441 
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    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The kinetics of the thermal elimination of HF from 1,2-difluoroethane \documentclass{article}\pagestyle{empty}\begin{document}$${\rm CH}_{\rm 2} {\rm FCH}_2 {\rm F} \to {\rm CH}_{\rm 2} = {\rm CHF} + {\rm HF}$$\end{document} have been studied in a static system over the temperature range 734-820°K. The reaction was shown to be first order and homogeneous, with a rate constant of \documentclass{article}\pagestyle{empty}\begin{document}$${\rm log }k_2 ({\rm s}^{- {\rm 1}} {\rm)} = {\rm 13}{\rm .39} \pm {\rm 0}{\rm .2} - (62.9 \pm 0.9)/\theta$$\end{document} where θ = 2.303RT in kcal/mole. The A-factor falls within the normal range for such reactions and is in line with transition state theory; the activation energy is similarly consistent with an estimate based on data for the analogous reactions of ethyl fluoride and other alkyl halides. The above activation energy has been compared with values of the critical energy calculated from data on the decomposition of chemically activated 1,2-difluoroethane by the RRKM theory and the bond dissociation energy, D(CH2F—CH2F) = 88 ± 2 kcal/mole, derived. It follows from thermochemistry that ΔHf0(CH2F) = -7.8 and D(CH2F—H) = 101 ± 2 kcal/mole. Bond dissociation energies in fluoromethanes and fluoroethanes are discussed.
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  • 91
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    Kinetics of the thermal gas phase reactions of 1,2-epoxy-2-methylpropane (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 443-452 
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    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The kinetics of the gas phase decomposition of 1,2-epoxy-2-methylpropane has been studied over the temperature range 377°-436°C at pressures between 5.3 and 61.6 torr. Isomerization reactions to give isobutyraldehyde, isopropenyl methyl ether, and 2-methyl-prop-2-en-l-ol account for over 95% of the epoxide decomposition. These isomerizations are homogeneous first-order, nonradical processes: \documentclass{article}\pagestyle{empty}\begin{document}$$\begin{array}{l} k({\rm isobutyraldehyde)} = {\rm 10}^{{\rm 13}{\rm .32} \pm {\rm 0}{\rm .18}} \exp (- 52720 \pm 570/1.987T)\sec ^{- 1} \\ {\rm}k({\rm isopropenyl methyl ether)} = {\rm 10}^{{\rm 13}{\rm .55} \pm {\rm 0}{\rm .47}} \exp (- 56140 \pm 1460/1.987T)\sec ^{- 1} \\ {\rm}k({\rm 2 - methyl - prop - 2 - en - l - ol)} = {\rm 10}^{{\rm 11}{\rm .53} \pm {\rm 0}{\rm .67}} \exp (- 49680 \pm 2080/1.987T)\sec ^{- 1} \\ \end{array}$$\end{document}
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  • 92
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    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971) 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030601
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  • 93
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    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971) 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030101
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  • 94
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    Some particular aspects of the low-temperature oxidation of methane initiated by nitric acid (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 15-23 
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    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: During methane oxidation initiated by nitric acid or nitrogen dioxide, it is possible to observe, under certain conditions of temperature, initiator content, and flow rates, the formation of an adiabatic “temperature peak.” Because the maximum temperature of the peak does not exceed the initial temperature of the reactor by more than 220°C, the recorded temperature-increase curves were used for a kinetic interpretation. The obtained kinetic parameters (overall n and E) agree with the values reported in the literature for isothermal methane oxidation and suggest that the overall mechanism does not change in the conditions of “temperature peak.”
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  • 95
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    Chemically activated 1,1-dimethylcyclopropane from photolysis of isobutene-neopentane-diazomethane-oxygen mixtures (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 25-37 
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    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A study of the structural isomerization rate of chemically activated 1,1-dimethylcyclopropane from singlet methylene addition to the double bond of isobutene is reported. Singlet methylenes were produced from the 4358- and 3660-Å photolysis of diazomethane in the presence of added oxygen. Theoretical rates calculated via RRKM theory are in excellent agreement with experiment for calculations utilizing activated complex structures and critical energies consistent with known thermal Arrhenius parameters, and excitation energies consistent with previous determinations of ΔHf00(CH2) + E*(CH2) = 116.1 and 112.6 kcal/mole for diazomethane photolyses at 3660 and 4358 Å, respectively.
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  • 96
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    Hydrogen abstraction reactions from organosilicon compounds. The reactions of fluoromethyl radicals with trichlorosilane. The photolyses of di- and tetrafluoroacetone (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 1-14 
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    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The photolyses of 1,3-difluoro- and 1,1,3,3-tetrafluoroacetone have been reinvestigated as sources of fluoromethyl radicals, and the following rate constant ratios were determined θ= 2.303 RT in kcal/mole. The results are in substantial agreement with the original investigations. The photolyses of the fluoroacetones were used as sources of CH2F and CHF2 radicals, and the following Arrhenius parameters were obtained for the hydrogen abstraction reactions R + SiHCl3 → RH + SiCl3: TextRT(°K)E (kcal/mole)log A (mole-1 cc sec-1)log k (400°K) (mole-1 cc sec-1)CH2F335-4436.06 ± 0.1510.79 ± 0.087.48 CHF2CHF2334-4426.82 ± 0.0911.32 ± 0.057.59The rates of reactions of CH2F and CHF2 radicals toward hydrogen abstraction from SiHCl3 are an order of magnitude lower than the corresponding rates for the CH3, C2H5, and CF3 radicals as a result of increased activation energies for the CH2F and CHF2 reactions. The interpretation of the results is hindered by a lack of accurate thermochemical data on the radicals. The activation energies, as they stand, can be rationalized in terms of a polar repulsion between SiHCl3 and the radicals, increasing regularly and leading to a progressive increase in activation energy with increasing fluorine substitution in the radical. This interpretation is consistent with the estimates D(CH2F—H) ∝ D(CHF2—H) ∝ 97 kcal/mole. On the other hand, there is some indication, from the spread of A-factors in the series of fluoromethyl radicals reacting with SiHCl3, that internal compensation of Arrhenius parameters is occurring in some of the reactions; and when this is taken into account, the interpretation of activation energies is more difficult.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030102
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  • 97
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    Computer simulation of cage processes and some difficulties with present models (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 97-104 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple model involving random displacements of particles in a cubic lattice is used to evaluate the importance of primary and secondary recombination in cage processes and leads to estimates of the lifetime of cage pehnomena. However, it is pointed out that all such models, and treatments which attempt to relate processes at the molecular level with bulk viscosity or diffusion constants, are inherently qualitative since they ignore the important correlation between motions of neighboring molecules.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030202
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  • 98
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    Some aspects of theory and experiment in the ethane-methyl radical systemThis work was supported by the National Science Foundation. Abstracted in part from the Ph.D. Thesis of E.V.W. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 105-125 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A critical examination has been made of some aspects of the thermal decomposition of ethane and the reverse recombination reaction. The experimental Arrhenius A-factors for ethane are, in general, smaller than those which are calculated from thermodynamic quantities together with the observed rate constants for methyl recombination. Theoretical calculations also illustrate a discrepancy between the experimental work on recombination and decomposition. The experimental shapes of k/kα falloff curves and the pressure region of falloff are compared with the predictions of RRKM theory for various models.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030203
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  • 99
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    Electronic Resource
    Rotating sector study of the gas phase photolysis of the 1,1,1-trichloro-2,2,2-trifluoroethane-cyclohexane systemWork based on the Ph.D. thesis by F. B. Wampler. Submitted to the University of Missouri, Columbia, Missouri, 1970. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 137-144 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The rate constant for the combination of 1,1-dichloro-2,2,2-trifluoroethyl radicals in the gas phase has been measured by applying the rotating sector technique to the 1,1,1-trichloro-2,2,2-trifluoroethane-cyclohexane photochemical system. The combination rate constant, k5, was found to be 6.6 × 1012 cc mole-1 sec-1. Arrhenius parameters for the reaction, are given by the expression log k4 = 11.81 - (9700/2.3RT).
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030205
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  • 100
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    Electronic Resource
    Rotating sector study of the gas phase photolysis of the carbon tetrachloride-cyclohexane systemWork based on the Ph.D. thesis by M. L. White, submitted to the University of Missouri, Columbia, Missouri, 1969. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 3 (1971), S. 127-136 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The rate constant for the combination of trichloromethyl radicals in the gas phase has been measured by applying the rotating sector technique to the gas phase carbon tetrachloride-cyclohexane photochemical system. A temperature-independent rate constant, k5, of 3.9 ± 1.0 × 1012 cc mole-1 sec-1 was found. Arrhenius parameters for the reaction \documentclass{article}\pagestyle{empty}\begin{document}$${\rm CCl}_{\rm 3} + c - {\rm C}_{\rm 6} {\rm H}_{{\rm 12}} \mathop {\hbox to 30pt{\rightarrowfill}}\limits^{k_4 } {\rm CHCl}_{\rm 3} + c - {\rm C}_{\rm 6} {\rm H}_{{\rm 11}} $$\end{document} were found to be given by the expression log k4 = 11.79 - (10,700/2.3 RT).
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550030204
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