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  • 1970-1974  (121)
  • 1971  (121)
  • Engineering General  (62)
  • Computational Chemistry and Molecular Modeling  (59)
  • 1
    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.560050101
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  • 2
    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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  • 3
    Electronic Resource
    Electronic Resource
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050104
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  • 4
    Electronic Resource
    Electronic Resource
    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 
    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 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050106
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  • 5
    Electronic Resource
    Electronic Resource
    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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  • 6
    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.560050201
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  • 7
    Electronic Resource
    Electronic Resource
    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 
    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 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050204
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  • 8
    Electronic Resource
    Electronic Resource
    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 
    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 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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  • 9
    Electronic Resource
    Electronic Resource
    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 
    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
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050209
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  • 10
    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.560050301
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  • 11
    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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  • 12
    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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  • 13
    Electronic Resource
    Electronic Resource
    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 
    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 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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  • 14
    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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  • 15
    Electronic Resource
    Electronic Resource
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050607
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  • 16
    Electronic Resource
    Electronic Resource
    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.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050306
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  • 17
    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 
    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: 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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  • 18
    Electronic Resource
    Electronic Resource
    The isotropic invariants of fifth-rank cartesian tensors (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 381-386 
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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: 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.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050403
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  • 19
    Electronic Resource
    Electronic Resource
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050404
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  • 20
    Electronic Resource
    Electronic Resource
    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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  • 21
    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 
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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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  • 22
    Electronic Resource
    Electronic Resource
    Announcements (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 475-475 
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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.560050410
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  • 23
    Electronic Resource
    Electronic Resource
    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 
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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.560050412
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  • 24
    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 
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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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  • 25
    Electronic Resource
    Electronic Resource
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050505
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  • 26
    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 
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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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  • 27
    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 
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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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    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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  • 29
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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)
    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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  • 30
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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 
    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 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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  • 31
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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)
    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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  • 32
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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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  • 33
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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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  • 34
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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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    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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    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 
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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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    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 
    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 [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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    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 
    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 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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    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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  • 40
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    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 
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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.
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    URL: http://dx.doi.org/10.1002/qua.560050208
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  • 41
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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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    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 
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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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  • 43
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    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 
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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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  • 44
    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.560050401
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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 
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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 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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    Electronic Resource
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    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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  • 47
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    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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    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.
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    URL: http://dx.doi.org/10.1002/qua.560050409
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  • 49
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    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 
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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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    Electronic Resource
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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.560050501
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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 
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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 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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    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 
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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.
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    URL: http://dx.doi.org/10.1002/qua.560050504
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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 
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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: 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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    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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    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050510
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    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 
    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 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050512
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    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 
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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: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050602
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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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050604
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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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050606
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  • 60
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    Improved numerical integration of thick shell finite elements (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 575-586 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A quadratic thick shell element derived from a three-dimensional isoparametric element was first introduced by Ahmad and co-workers in 1968. This element was noted, however, to be relatively inefficient in representing bending deformations in thin shell or thin plate applications. The present paper outlines a selective integration scheme for evaluating the stiffness matrix of the element, in which each component of the strain energy is evaluated separately using a different Gaussian integration grid for each contribution. By this procedure, the excessive bending stiffness of the element, which results from the use of me quadratic interpolation functions, is avoided.The improved performance of this element, as compared with the original thick shell element, is demonstrated by analyses of a variety of thin and thick shell problems. Editors' note: A similar development was outlined by O. C. Zienkiewicz and co-workers in lnt. J. num. Meth. Engng, 3, 275-290 (1971). Some important details differ between the two papers which are thus complementary.
    Additional Material: 14 Ill.
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    URL: http://dx.doi.org/10.1002/nme.1620030411
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    An introduction to APL, W. Prager, Allyn and Bacon, Boston, 1971. No. of pages: 134 (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 591-591 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030414
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    An introduction to applied probability and random processes, J. B. Thomas, Wiley, New York, 1971. No. of pages: 350. Price: £6·15 (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 591-592 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030415
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    Masthead (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971) 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030101
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  • 64
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    Erratum (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 1-2 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030102
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    Editorial (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 3-3 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030103
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    The numerical solution of non-linear consolidation problems (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 5-11 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: It has long been recognized that permeability, compressibility and viscosity vary during the consolidation of soil. However, the introduction of these variations into consolidation theory leads to formidable difficulties due to their rendering the equations highly non-linear. Numerical methods are given herein which enable the governing equation to be solved for a variety of different non-linear laws.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030104
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    Application of the simultaneous iteration method to undamped vibration problems (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 13-24 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The simultaneous iteration method of obtaining eigenvalues and eigenvectors is employed for the solution of undamped vibration problems. This method is of significance when a few of the dominant eigenvalues and eigenvectors are required from a large matrix, and hence is particularly suitable for vibration problems involving a large number of degrees of freedom. It is shown that advantage may be taken of both the symmetry and the band form of the mass and stiffness matrices, thus making it feasible to process on a computer larger order vibration problems than can be processed using transformation methods. A method of allowing for body freedom is given and some numerical tests are discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030105
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    An economical method for determining the smallest eigenvalues of large linear systems (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 25-33 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The general eigenvalue problem Ax = λBx as arising from vibration problems tackled by the finite element method is often solved by the economization method in which the two matrices are reduced to a more manageable size and approximate answers are obtained.This paper analyses the method in a more mathematical way than previous accounts and leads to a definition of the optimum set of variables to be retained during the reduction. An extension to the method is suggested which allows the approximate eigenvalue to be improved and bounds are obtained on the eigenvalues of the full problem before reduction.An estimate is made of the calculation involved in the method and it is concluded, by reference to examples, that the extended method leads to a more efficient algorithm.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030106
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    Solution of the compressible flow equations (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 35-43 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A technique is described for solving the compressible flow equations in subsonic flow. The general quasi-linear equation ∇.g∇v = 0 is considered with g a function of ∇v. ∇v, and iterations of the form ∇.gn∇vn+1 = 0 are analysed, where g0 is suitably chosen and gn defined from vn for n≥1. This approach is applied to the compressible flow equations in terms of a velocity potential ø: monotonic convergence is predicted and at each iteration the error is multiplied by a factor less than the square of the greatest Mach number in the solution.Reliable convergence has been obtained in practice solving the linear equation for øn+1 by a finite difference method. The alternative of working in terms of the stream function ψ is discussed, and also discretization by the finite element method.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030107
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    Non-axial-symmetric thermal stresses in circular discs or cylinders (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 53-61 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A solution is presented for the computation of the transient thermoelastic stresses in a hollow cylinder with temperature boundary conditions given as a circumferential variation of surface heat transfer coefficient. The temperature distribution is solved explicitly. The problem is set up using the Airy stress function which leads to the biharmonic equation. This approach requires the satisfaction of three Michell integrals at the inner boundary in order to ensure single-valued displacements and rotation. An iterative method is described in which these integrals are all simultaneously satisfied and thus provide the necessary non-zero boundary conditions for the solution of the biharmonic equation which is rapidly solved by Gaussian elimination. Results are presented for the general case where the temperature is a function of r and θ. The computer program is checked by assuming a constant value of the surface heat transfer coefficients. In this case a closed form solution is obtained.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/nme.1620030109
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    Dynamic analysis of structures using the rank force method (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 103-117 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The application of the finite element rank force method for the dynamic analysis of redundant structures is presented. The applied loading consists of discrete and distributed loads. Both forced and free vibrations are considered, the latter yielding latent vectors corresponding to dynamic redundancies.It is shown that the dynamic properties of an element are given by a static flexibility matrix, an inverse mass matrix, a damping parameter and a displacement vector representing the effect of the applied distributed loading.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030112
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    An annular segment finite element for plate bending (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 119-129 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A stiffness matrix for a finite element having the planform of an annular segment is derived using the displacement approach. Numerical problems involved in the derivation are discussed and rapid convergence to exact solutions is demonstrated on three sample problems. It is concluded that the new element will be of great value to engineers concerned with the analysis of slabs of bridge decks curved in plan.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030113
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    Note on dynamic relaxation (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 145-147 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The Dynamic Relaxation (DR) method of solving a set of simultaneous linear equations requires an estimate of the spectral radius of the matrix. Dividing each equation by the corresponding row sum of moduli of the elements of the matrix gives a convenient upper bound of unity to this. This note shows that the DR method then gives a faster asymptotic rate of the convergence than the degenerate Chebyshev method which it closely resembles.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030115
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    A frontal solution program for finite element analysisB. M. Irons, ‘A frontal solution program for finite element analysis’, Int. J. num. Meth. Engng, 2, 5-32 (1970). (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 149-149 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030116
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    Process analysis by statistical methods, D. M. Himmelblau, Wiley, New York, 1968. No. of pages: 460. Price: £8·75; $19.95 (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 151-151 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030117
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    The finite difference and localized Ritz methods (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 155-160 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The conventional central finite difference equations for the plane stress extension of flat plates are derived as a localized Ritz process. A dual differential-variational discretization of this type enables common classification of the finite difference and finite element methods. Also, it provides alternative methods of establishing sufficiency conditions and relative rates of convergence for discrete systems derived from a localized Ritz process, and the existence of solution bounds for discrete systems derived using difference procedures.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/nme.1620030203
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    Finite element formulation of general electrothermoelasticity problems (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 161-179 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper is concerned with the development of consistent discrete models, via the concept of finite elements, of linear and non-linear electrothermomechanical behaviour of continuous bodies. In the development, general energy balances are utilized to derive equations governing electromagnetic fields over an element and coupled equations of motion and heat conduction of a typical element of the continuum. These equations make it possible to study a general class of field problems involving arbitrary geometries and boundary conditions. Sample problems are included.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/nme.1620030204
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    Dynamic programming and the solution of the biharmonic equation (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 199-213 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The numerical solution of the biharmonic equation in a rectangular domain is presented in the context of continuous dynamic programming techniques. The equations are specialized to the solution of elastic rectangular plates. A suitable approximate expression of a certain functional equation containing derivatives only in one direction is used to derive equations for the stiffness and flexibility matrices of the plate. It is shown that those matrices satisfy matrix Riccati equations subject to suitable initial conditions. It is also shown that the condition of optimality in the Hamilton-Jacobi-Bellman equation directly expresses a classical variational principle, i.e. the principle of complementary energy. Some numerical examples are finally presented.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/nme.1620030206
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    Axial wave propagation in membrane shells of revolution (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 181-198 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The dynamic finite element technique, which is referred to in the literature as ‘computer-analysis’, is applied to wave propagation problems occurring in finite and semi-infinite linearly elastic membranes of revolution. Both semi-infinite and finite versions of cylindrical and conical membranes are considered, and a finite membrane having a meridional curve which is parabolic is solved. The source of excitation is generally a constant velocity motion of one end of the membranes, but the results for a stress-pulse input at one end of a semi-infinite cylindrical membrane are also given. The results for the finite membranes are new, and the results for the semi-infinite problems are discussed with respect to previously published results. The two-dimensional state of stress in the membrane requires careful ordering of the calculations, and the boundary conditions for finite membranes are shown to follow logically from this ordering of the calculations. The difference in the solutions resulting from prescribing an axial or a tangential velocity excitation at the end of a conical membrane is presented, and the mesh size necessary for convergence to the solution is indicated. The graphs of the results clearly indicate regions in space and time where the membrane model should be replaced by the shell formulation to represent a realistic structure. The technique is shown to be self-contained and independent of any formal method such as the method of characteristics.
    Additional Material: 18 Ill.
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    URL: http://dx.doi.org/10.1002/nme.1620030205
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    Non-linear programming for the plastic analysis of local deformations in shell structures (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 215-232 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The paper presents an analysis of the response of plastic spherical and cylindrical shells subjected to loads applied through a rigid boss. Special emphasis is placed on following the load-deflection behaviour of these structures after the application of the yield-point load in order to predict the appearance of any snapping action.The method of analysis assumes that upper bound calculations are applicable and that the associated velocity fields can be represented by a series of piecewise continuous polynomials. The internal dissipation of energy for the structures are then written in terms of the coefficients of these polynomials and the values appropriate to the solution are found by using a non-linear programming routine.The results of this analysis are correlated with a non-dimensional boss size parameter p and compared with the results of experimental investigations. Mention is also made of the possible effects of initial imperfections.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030207
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    Vibration analysis of rotating cantilever plates (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 233-248 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A finite element technique is used to determine the natural frequencies and the mode shapes of a cantilever plate mounted on the periphery of a rotating disc. The plane of the plate is assumed to make any arbitrary angle with the plane of rotation of the disc. The distributed centrifugal force is resolved into two components - one acting in the plane of the plate and the other normal to the plate. The stresses produced in the middle surface of the plate due to the in-plane forces are first determined. The increase in the bending stiffness of the plate elements due to these in-plane stresses is obtained in a manner similar to that used in the stability analysis of plates. The component of the distributed centrifugal force normal to the plate surface is added to the inertia force.From the results of computations carried out for various values of the aspect ratio, the speed of rotation, the disc radius and the setting angle, empirical formulae are derived giving the effect of these parameters on the natural frequencies. These empirical formulae are observed to be in agreement with the corresponding known formulae for rotating cantilever beams, when the aspect ratio is high.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030208
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  • 82
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    A steepest gradient method for optimum structural design (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 249-259 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper describes a search procedure for finding the unconstrained maximum or minimum of a function of many independent variables. If this function represents the volume, cost, stiffness, etc. of a structure and each of the independent variables is associated with a parameter governing the geometry of the structure then designs of optimum geometry may be made in certain cases with the assistance of this search procedure. The procedure consists of steepest gradient calculations used in conjunction with a reverse Fibonacci location process. A ridge-following technique is included to speed convergence in addition to localized exploration in the region of an optimum.The search procedure has been programmed for computer use and an outline of its structural design applications is presented together with an example of its efficiency in a specific case.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030209
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  • 83
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    Trigonometric function representations for rectangular plate bending elements (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 261-273 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A study of bending of plates for small deformations by applying the finite element method is presented in this paper.A new class of displacement functions has been developed for rectangular bending elements. For the first time a method is proposed for the derivation of displacement functions in which trigonometric expressions that had apparently failed to yield satisfactory results in earlier attempts can be used along with polynomial terms.The derivation leads to conforming type of displacement functions which satisfy the convergence criterion. The approach also demonstrates how many more new displacement functions can be found.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030210
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  • 84
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    Reduced integration technique in general analysis of plates and shells (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 275-290 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The solution of plate and shell problems by an independent specification of slopes and middle surface displacements is attractive due to its simplicity and ability of reproducing shear deformation. Unfortunately elements of this type are much too stiff when thickness is reduced.In an earlier paper a derivation of such an element was presented1 which proved very successful in ‘thick’ situations. Here a very simple extension is made which allows the element to be economically used in all situations.The improved flexibility is achieved simply by reducing the order of numerical integration applied to certain terms without sacrificing convergence properties. The process is of very wide applicability in improvement of element properties.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030211
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  • 85
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    A note on accuracy and convergence of finite element approximations (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 291-292 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030212
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  • 86
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    Quadrature rules for brick based finite elements (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 293-294 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030213
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  • 87
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    Masthead (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971) 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030301
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  • 88
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    Discussion of paperS. Gallof and B. Kaplan, ‘Numerical solution and utilization of Green's functions,’ Int. J. num. Meth. Engng, 1, 169-175 (1969). by S. Gallof and B. Kaplan (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 295-296 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030214
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  • 89
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    On the calculation of consistent stress distributions in finite element approximations (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 317-325 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The theory of conjugate approximations1 is used to obtain consistent approximations of stress fields in finite element approximations based on displacement assumptions. These consistent stresses are continuous across interelement boundaries and involve less mean error than those computed by the conventional approach.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030303
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  • 90
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    A static and dynamic finite element shell analysis with experimental verification (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 299-315 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A system of finite element shell analysis codes, called SABOR/DRASTIC, is used to analyse a complex two-layered shell of revolution under static and dynamic asymmetric loads. The dynamic analysis is compared with experimentally measured response. In this linear elastic analysis, emphasis is placed on the inherent flexibility of the finite element method in modelling the complex structural geometry of a given test specimen. Static studies, which involve variations in important shell parameters, and dynamic studies, which provide a successful correlation with experiment, are used to illustrate both the detail and the generality with which shell analyses may now be performed with confidence.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030302
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  • 91
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    Generation of two- and three-dimensional finite elements (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 327-347 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Many of the known finite elements are based on a variational procedure in a functional basis of monomials. The present paper attempts to formulate completely a finite element procedure which is non-variational on a functional basis which is left to the choice of the user.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030304
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  • 92
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    The solution of structural equilibrium equations by the conjugate gradient method with particular reference to plane stress analysis (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 349-360 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A computer program is described for the analysis of plates in extension using the equivalent plane-framework idealization. The conjugate gradient method is adopted to solve the resulting large number of simultaneous equations. Performance figures are quoted for the program when used on an ICL KDF9 machine with a restriction of 18K on the available core store. The method is generally shown to provide a satisfactory solution to a heavy computational task and thus permits the solution of very large structural systems on a small computer.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030305
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  • 93
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    An equation solver of very large capacity (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 379-388 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A very simple equation solver of very large capacity is developed. The method described here does not require a very large in-core memory; however, a fast random access device like a magnetic disk drive is required.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030307
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    Numerical control, olesten, Wiley-Interscience, New York, 1970. No. of pages: 645. Price: £9.50 (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 445-446 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030314
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  • 95
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    Announcements (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 447-448 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030316
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  • 96
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    Numerical methods for evaluation of equilibrium composition of ideal gases (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 509-517 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper considers methods of solution of the relevant equations based on the Newton-Raphson process. Expressions are derived for calculation with both good and very poor initial guesses and for calculation of pressure, volume and temperature during an equilibrium process. A method of programming the calculations is outlined. Variations and modifications to suit specific situations are discussed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030406
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  • 97
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    An automatic mesh generation scheme for plane and curved surfaces by ‘isoparametric’ co-ordinates (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 519-528 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A computer orientated method is presented which generates meshes of triangular elements in plane and curved surfaces. Depending on geometrical and material variations, the region to be discretized is divided into a number of four sided zones. By using curvi-linear co-ordinate systems, nodes within and on the boundary of each zone are automatically positioned and referenced to a global Cartesian co-ordinate system. Elements are automatically assembled from these nodes. Input data is required to specify the positions and material properties of each zone and how they are connected. Examples are given which illustrate the range of meshes that can be generated. Extension of the method to generate three-dimensional tetrahedral elements is indicated.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030407
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  • 98
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    A finite-deflection analysis of shallow arches by the discrete element methodThis paper is Crown copyright and is reproduced here with the permission of the Controller, Her Majesty's Stationery Office. (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 529-552 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The discrete element displacement method is used to analyse the finite-deflection behaviour of shallow arches. The arches are idealized as assemblies of shallow curved elements and the necessary properties of the displacement patterns in these elements are discussed. Numerical solutions of the geometrically non-linear problem are obtained by directly minimizing the total potential energy of the system.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030408
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  • 99
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    A simple algorithm for the stiffness matrix of triangular plate bending elementsThe authors are indebted to the referees for many comments and suggestions. (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 553-563 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: For a hierarchy of polynomials on the triangle there is derived an algorithm for computing the stiffness matrix of the plate bending element. The algorithm is easy to program and means a considerable saving of the computing time. The same approach can be used for any elliptic equation with constant coefficients.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030409
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  • 100
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    Global-local finite element (1971)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 3 (1971), S. 565-574 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Finite element procedures usually require more degrees of freedom for a specified accuracy than does a classical Ritz procedure if suitable coordinate functions are available. This paper develops a combined global and local dependent variable representation which couples the conventional and finite element Ritz methods. This hybrid method preserves much of the flexibility of the finite element method while increasing the solution accuracy for a specified system order. The method is illustrated by examination of a beam and a plate vibration problem.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620030410
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