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1

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Gaussian expansion method for molecular integrals of molecular properties (1971)

Matsuoka, Osamu

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 1-11

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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 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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Time-dependent quantum theory III. Model for vibrational relaxation in crystals (1971)

Schurr, J. Michael

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 239-263

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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 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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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)

Coulson, C. A. ; Deb, B. M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 411-434

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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 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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Masthead (1971)

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971)

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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

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560050501

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Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods (1971)

Karlsson, Göran ; Fukui, Kenichi ; Yamabe, Tokio

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 477-478

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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

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560050411

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6

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All-electrons band structure of Polyene (1971)

André, Jean-Marie ; Leroy, Georges

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 557-563

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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: 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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Angular dependence of the retarded dispersion energyThis research was supported in part by a grant from the National Research Council of Canada. (1971)

Meath, William J. ; Power, Edwin A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 549-556

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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 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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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)

Umans, Robert S. ; Pullman, Bernard

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 575-582

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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 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.

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URL: http://dx.doi.org/10.1002/qua.560050511

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9

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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)

Robb, M. A. ; Csizmadia, I. G.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 605-635

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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 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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Theory of intermolecular forces. I. On the inadequacy of the usual Rayleigh-Schrödinger perturbation method for the treatment of intermolecular forces (1971)

Claverie, Pierre

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 273-296

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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 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

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Optimized linear combinations of simple exponentials for atomic systems (1971)

Solomon, C. E.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 319-333

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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: 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

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Self consistent molecular orbital calculations on polyatomic molecules: Gaussian approximation for two-electron integrals (1971)

Bendazzoli, G. L. ; Bernardi, F. ; Palmieri, P.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 497-503

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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 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

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Poisson equation for molecular exchange, hybrid and coulomb electron repulsion integrals (1971)

Silver, David M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 505-512

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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 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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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)

Kouba, Joseph E. ; Öhrn, Yngve

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 539-548

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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 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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Masthead (1971)

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971)

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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

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560050601

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Time-dependent quantum theory I. An absorber in an intense radiation field (1971)

Schurr, J. M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 13-34

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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 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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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)

Duff, K. J.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 111-113

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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

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560050108

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On the theory of electron correlation in atoms and molecules: Relation between cluster expansion theory and the correlated wave functions method (1971)

Roby, Keith R.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 119-130

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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 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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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)

Sperber, Gunnar

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.

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URL: http://dx.doi.org/10.1002/qua.560050206

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Time-Dependent quantum theory. IV. Effect of lattice relaxation on the optical spectra (1971)

Schurr, J. Michael

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 221-234

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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 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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The optimum projection technique in many-electron treatmentsSupported by the National Research Council of Canada. (1971)

Cantu, A. A. ; Hart-Davis, A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 297-309

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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 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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On the energy difference between the lP and 3P states of the beryllium isoelectronic sequence (1971)

Tatewaki, Hiroshi ; Taketa, Hirosiji ; Sasaki, Fukashi

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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The electronic correlation problem and loge localization (1971)

Ludeña, E. V.

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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560050405

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High orders corrections to the Van der Waals-London forces. II. Interaction of two molecules with isotropic polarizabilities (1971)

Malrieu, J. P.

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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A theoretical investigation of the singly excited two-electron atomic states 1s2s3S and 1s3s3S (1971)

Lyslo, Gudmund ; Aashamar, Kjell ; Midtdal, John

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.

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A self-consistent variation-perturbation theory for open shell atomic systems: Calculation of polarizabilities and shielding factors (1971)

Mukherjee, P. K. ; Moitra, R. K. ; Mukherji, A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 637-646

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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.

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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)

Malrieu, J. P.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 435-453

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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.

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Announcements (1971)

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 475-475

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Increased-valence formulae and the bonding of oxygen to haemoglobin (1971)

Harcourt, R. D.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 479-495

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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.

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Bounds to second-order perturbation energies (particularly dispersion) for excited states (1971)

Abdulnur, Suheil F.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 525-537

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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.

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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)

Hearn, Dwight D.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 565-574

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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.

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Origin of the irrational part contained in the angular numerical factors of matrix elements of the Coulomb operator (1971)

Sureau, A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 599-603

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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′).

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Symmetry properties of one- and two-electron molecular integrals (1971)

Brailsford, D. F. ; Hall, G. G.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 657-668

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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.

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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)

England, Walter

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 683-697

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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.

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Announcement (1971)

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 115-115

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Theoretical study of a 1 : 1 complex between quinone and hydroquinone (1971)

Sundaram, K. ; Purcell, William P.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 101-110

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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.

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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)

Goscinski, O. ; Brändas, E.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 131-156

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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.

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Masthead (1971)

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971)

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A perturbed generalized eigenvalue equation for the helium atom. II (1971)

Woodward, M. R. ; Amos, A. T. ; Laughlin, C.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 387-394

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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.

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On the Mavroyannis-Stephen relativistic long-range interaction energy term between optically active molecules (1971)

Chang, Tai Yup

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 469-473

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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.

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A note on the theory of interatomic long-range forces (1971)

Fukui, Kenichi ; Yamabe, Tokio

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 478-478

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Self-consistent calculation of excited 3P state wave functions of atoms (1971)

Mukherjee, P. K. ; Bhattacharya, A. K. ; Mukherji, A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 647-655

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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.

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A comment on the super-secular-equation in a symmetry adapted basis (1971)

Amos, A. T.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 699-702

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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.

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Electronic absorption spectra for free hydrazyl radicals, their ionic forms and initial hydrazines (1971)

Gubanov, V. A. ; Pereliaeva, L. A. ; Chirkov, A. K. ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 513-524

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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.

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Perturbational calculation of the exchange forces in the two lowest states of the hydrogen molecule (1971)

Piela, Lucjan

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 85-99

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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.

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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)

Sperber, Gunnar

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 177-187

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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.

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On a formula of Braun and Rebane for variational bounds to overlap (1971)

Weinhold, F. ; Wang, P. S. C.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 215-220

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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.

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Computation of LCAO wave functions for ground states of polymers and solids (1971)

Andre, J. M. ; Delhalle, J. ; Fripiat, J. G. ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 67-84

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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.

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Masthead (1971)

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971)

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Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560050201

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Configuration interaction study of X-ray and fast electron scattering factors for light atomic systems (1971)

Tanaka, Kiyoshi ; Sasaki, Fukashi

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 157-175

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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.

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Theta-Function overlap approximation applied to the energy of cyclic polyenes (1971)

Laskowski, B. ; Van Leuven, P.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 235-238

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Additional Material: 2 Tab.

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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)

Sannigrahi, A. B.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 265-272

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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.

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Many-electron problems III scaling of the density distributions and the potential fields (1971)

Gáspár, R.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 311-317

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Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

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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)

Čižek, J. ; Paldus, J.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 359-379

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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.

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Ab initio calculation of electronic states of the ions H4+ and H5+ (1971)

Kaplan, I. G. ; Rodimova, O. B.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 669-682

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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.

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Masthead (1971)

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971)

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The isotropic invariants of fifth-rank cartesian tensors (1971)

Boyle, L. L. ; Matthews, P. S. C.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 381-386

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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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Masthead (1971)

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971)

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Time-dependent quantum theory II. Absorption of light by dimers: Quantum theory and classical analogy (1971)

Schurr, J. M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 5 (1971), S. 35-65

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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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Phosphiran-Komplexe (1971)

Bausch, R. ; Ebsworth, E. A. V. ; Rankin, D. W. H.

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 111-111

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Chromtrichlorid-tris(aluminiumtrichlorid) (1971)

Lascelles, Keith ; Schäfer, Harald

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 112-113

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Synthese eines AzacyclolsDiese Arbeit wurde von der Deutschen Forschungsgemeinschaft und dem Fonds der Chemischen Industrie unterstützt. Wir danken der Farbwerke Hoechst AG für die Gewährung des Karl-Winnacker-Stipendiums an M. R. (1971)

Rothe, Manfred ; Tóth, Tibor ; Jacob, Dieter

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 113-114

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Synthese von 2,5-Piperazindionen mit schwefelhaltigen Brücken zwischen C-3 und C-6Syntheseversuche in der Reihe der 3,6-Epidithio-2,5-piperazindion-Antibiotika Gliotoxin, Aranotin, Sporidesmin und Chaetocin, 1. Mitteilung. - Diese Arbeit wurde von der Hochschuljubiläumsstiftung Wien unterstützt. (1971)

Poisel, Hans ; Schmidt, Ulrich

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 114-115

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Physikalische Chemie. Teil I: Einführung in die Gastheorie, Quantentheorie, Thermodynamik. Von G. M. Barrow. Friedr. Vieweg u. Sohn, Braunschweig 1969, 1. Aufl., 257 S., 67 Abb., 35 Tab., Paperback DM 19,80 (1971)

Wedler, Gerd

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 119-119

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1,3,4,2,5-Triazadiborolidin-Derivate (1971)

Nölle, Dieter ; Nöth, Heinrich

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 112-112

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URL: http://dx.doi.org/10.1002/ange.19710830307

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Rundschau (1971)

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 118-118

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URL: http://dx.doi.org/10.1002/ange.19710830314

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Methods in Free-Radical Chemistry. Herausgeg. von E. S. Huyser. Marcel Dekker Inc., New York 1969. 1. Aufl., Vol. 1: 208 S., zahlr. Abb., geb. $ 11,75. Vol. 2: XI, 242 S., zahlr. Abb., geb. $ 12,75 (1971)

Rüchardt, Ch.

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 119-120

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Impressum (1971)

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971)

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Argumente zur Orbital-Reihenfolge in Borazin (1971)

Bock, Hans ; Fuß, Werner

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 169-170

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Additional Material: 2 Ill.

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Cycloadditionen von Keteniminen an InamineDiese Arbeit wurde vom Fonds de la Recherche Fondamentale Collective unterstützt. (1971)

Ghosez, Léon ; De Perez, Cécilia

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 171-172

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1,4-Bis(trimethylsilyl)-1,4-dihydropyrazin durch reduktive Silylierung von Pyrazin (1971)

Sulzbach, Reinhard A. ; Iqbal, Abul F. M.

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 145-145

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Komplexbindung einer Vinylcyclopropan-Gruppe des Bullvalens über eine π-Allyl- und eine σ-Komponente an ein Übergangsmetall (1971)

Aumann, Rudolf

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 175-176

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Additional Material: 2 Ill.

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Retentive nucleophile Substitutionen an (R)-α-Ferrocenyläthyl-acetat (1971)

Gokel, George W. ; Ugi, Ivar K.

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 178-179

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Rundschau (1971)

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 181-181

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Gmelins Handbuch der anorganischen Chemie, 8., völlig neu bearbeitete Auflage. Herausgegeben vom Gmelin-Institut für anorganische Chemie und Grenzgebiete in der Max-Planck-Gesellschaft zur Förderung der Wissenschaften unter der Direktion von Margot Becke-Goehring. Verlag Chemie GmbH, Weinheim/Bergstr (1971)

Fluck, Ekkehard

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 182-183

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Lehrbuch der anorganischen Chemie. Von A. F. Holleman und E. Wiberg. Walter de Gruyter u. Co., Berlin 1971. 71.-80. Aufl., XXXII, 1209 S., geb. DM 58.- (1971)

Wannagat, Ulrich

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 183-183

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Impressum (1971)

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971)

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Über den Mechanismus von Kontakteliminierungen, ein Beitrag zum Verständnis der Wirkungsweise polarer Katalysatoren (1971)

Noller, Heinrich ; Andréu, Paulino ; Hunger, Manfred

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 185-194

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Notes: Es werden die auf Ingold und seine Schule zurückgehenden, in der organischen Chemie üblichen Vorstellungen auf heterogen-katalytische Eliminierungen (meist aus Halogenalkanen und aliphatischen Alkoholen) angewendet. Aus der Aktivität der Katalysatoren, der Reaktivität der Substrate (Reaktanten) und der Primärproduktverteilung wird auf einen heterolytischen Mechanismus geschlossen, ähnlich dem in flüssiger Phase. Die Aktivität der Katalysatoren - Salze und Oxide - steigt mit zunehmender Ladung und abnehmendem Radius der Kationen sowie mit zunehmender Basizität der Anionen. Die Reaktivität der Substrate zeigt weitgehend die von der flüssigen Phase bekannten Charakteristiken. Im Gegensatz zur flüssigen Phase werden primär häufig die cis-Olefine bevorzugt. - Die Stereospezifität der Reaktion wird von der relativen Stärke der Wechselwirkungen zwischen dem Katalysator-Kation und der austretenden Gruppe X- sowie zwischen dem Katalysator-Anion und dem austretenden Proton bestimmt. Beim konzertierten Mechanismus wurde bislang nur trans-Eliminierung gefunden.

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Ein stabiler Bis(tricarbonyleisen)-Komplex des Tetracyclo[4.4.0.05,7.02,10]deca-3,8-diens und dessen dynamisches Verhalten in Lösung (1971)

Aumann, Rudolf

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 176-177

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Additional Material: 2 Ill.

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Cycloadditionen mit Dithiophosphonsäure-anhydriden; Bildung von Dien-dithiophosphinsäuren (1971)

Ecker, A. ; Boie, Immo ; Schmidt, Ulrich

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 178-178

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Neue Entwicklungen auf dem Gebiet der Steroidketon-Photochemie (1971)

Schaffner, Kurt

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 180-180

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The Alkaloids. Herausgeg. von R. H. F. Manske. Academic Press, New York-London. Vol. XI: 1. Aufl. 1968, XVI, 549 S., zahlr. Formeln, geb. $ 26.00; Vol. XII: 1. Aufl. 1970, XVII, 637 S., zahlr. Formeln, geb. $ 29.00 (1971)

Bláha, Karal

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 184-184

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ESR-Untersuchungen an einem oszillierenden RedoxsystemDiese Arbeit wurde von der Deutschen Forschungsgemeinschaft unterstützt. (1971)

Röder, Albert ; Frühbeis, Horst

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 208-209

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Additional Material: 2 Ill.

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Der lac-Repressor (1971)

Müller-Hill, Benno

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 195-207

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Notes: Repressoren sind Proteine, die im Wechselspiel mit Induktoren und Operatoren die Synthese von Enzymen in der Zelle regulieren. Der lac-Repressor sorgt dafür, daß dem Bakterium Escherichia coli die je nach Lactoseangebot im Nährmedium nötige Menge β-Galaktosidase zur Verfügung steht. Aus E. coli hat sich der lac-Repressor isolieren lassen. Der Fortschrittsbericht beschreibt den Weg zu allen diesen Erkenntnissen sowie die Bildung und Wirkungsweise des Repressors.

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Nicht-cheletrope Photo-Decarbonylierung 1,3-diphenyl-substituierter 2-Indanon-Derivate (1971)

Quinkert, Gerhard ; Palmowski, Joachim ; Lorenz, Hans-Peter ; [et al.]

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 210-212

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Additional Material: 1 Tab.

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Bindungsisomerie bei Sulfinato-Komplexen von Übergangsmetallen (1971)

Lindner, Ekkehard ; Lorenz, Ingo-Peter ; Vitzthum, Günter

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 213-213

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Additional Material: 1 Tab.

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Molekül- und Kristallstruktur von Bis(1,3-cyclohexadien)monocarbonyleisen (1971)

Krüger, Carl ; Tsay, Yi-Hung

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 250-251

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Additional Material: 1 Ill.

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Biogene Substanzen in Sedimenten und FossilienAllgemeine Literatur: I. A. Breger: Organic Geochemistry. Pergamon Press, London 1963; E. T. Degens, Geochemistry of Sediments. Prentice Hall, London 1965; B. Nagy u. U. Colombo, Fundamental Aspects of Petroleum Geochemistry, Elsevier, Amsterdam 1967; P. H. Abelson: Researches in Geochemistry. Wiley, New York 1967, Bd. 2; M. Calvin: Chemical Evolution. Oxford University Press, London 1969; G. Eglinton u. M. T. J. Murphy: Organic Geochemistry. Springer, Berlin 1969; s. auch Advan. Org. Geochem. 1962, 1964, 1966 u. 1968. (1971)

Albrecht, Pierre ; Ourisson, Guy

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 221-238

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Notes: Der größte Teil der Sedimentgesteine enthält in fein verteiltem Zustand und in geringer Konzentration organisches Material. Die modernen Analysenmethoden erlauben es, diese Gesteinsproben eingehend zu untersuchen und Rückschlüsse auf die Herkunft der organischen Substanzen zu ziehen. Intakte oder veränderte biogene Verbindungen wie Paraffine, Isoprenoide, Alkohole, Ketone, Carbonsäuren, Steroide, Triterpene und Porphyrine sind aus den löslichen Anteilen des organischen Materials vieler Sedimente sowie aus identifizierten Fossilien verschiedenen geologischen Alters isoliert worden. Sogar präkambrische Gesteine enthalten biogene Substanzen, so daß Lebensformen schon vor mehr als drei Milliarden Jahren vorhanden gewesen sein müssen. Der Hauptbestandteil des organischen Materials ist das „Kerogen“, dessen komplizierte Polymerstruktur noch nicht aufgeklärt ist.

Additional Material: 16 Ill.

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3-Chlor-1,3,5,2,4,6-thia-dithia(IV)triazin-1,1,3-trioxid (1971)

Roesky, Herbert W.

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 253-253

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Darstellung von 1,1-Dimethyl-5-oxo-4,5-dihydro-1,3,2,4,6-thia(VI)-thiatriazin-3,3-dioxid aus S,S-Dimethyl-schwefeldiimid (1971)

Haake, Manfred

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 256-257

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Ein neuer Zugang zu Bicyclo[2.1.1]hexen- und Tricyclo[3.1.0.02,6]hexan-Derivaten (1971)

Kirmse, Wolfgang ; Scheidt, Friedrich

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 251-252

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Chemie des Lernens (1971)

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 257-258

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1-Germylallylalkohole und Germacycloalkanole (1971)

Rivière, Pierre ; Satgé, Jacques

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 286-287

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Isocyanid-Komplexe von Thorium- und UranhalogenidenDiese Arbeit wurde von der Deutschen Forschungsgemeinschaft und dem Fonds der Chemischen Industrie unterstützt. (1971)

Lux, Franz ; Bufe, U.-E.

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 294-295

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Photochemische Olefin-Aziridin-CycloadditionDiese Arbeit wurde von der Deutschen Forschungsgemeinschaft und dem Fonds der Chemischen Industrie unterstützt. (1971)

Klaus, Michael ; Prinzbach, Horst

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 292-293

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Über Bromierungen in flüssigem Brom (1971)

Stetter (Vortr.), Hermann ; Tresper, Erhard

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 296-297

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Surfactant Biodegradation, Surfactant Science Series Vol. 3. Von R. D. Swisher. Marcel Dekker, Inc., New York 1970. XXIII, 496 S., geb. $ 33.50 (1971)

Bock, K. J.

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 300-300

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Ein Agens zur direkten nucleophilen CarbamoylierungZur Einschiebung von Kohlenmonoxid zwischen Element-Lithium-Bindungen, 3. Mitteilung. - 2. Mitteilung: [5]. (1971)

Jutzi, Peter ; Schröder, F. W.

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 334-334

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Rundschau (1971)

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 336-337

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The Chemistry of Indoles. Organic Chemistry, a Series of Monographs, Vol. 18. Von R. J. Sundberg. Academic Press, New York-London 1970. 1. Aufl., X, 489 S., s229/ - (1971)

Plieninger, Hans

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 83 (1971), S. 338-338

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