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  • Life and Medical Sciences  (255)
  • Computational Chemistry and Molecular Modeling  (85)
  • Engineering General  (84)
  • Wiley-Blackwell  (424)
  • 1970-1974  (424)
  • 1965-1969
  • 1974  (424)
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Keywords
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  • Wiley-Blackwell  (424)
Years
  • 1970-1974  (424)
  • 1965-1969
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  • 1
    Electronic Resource
    Electronic Resource
    Announcement (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 315-316 
    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.560080216
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  • 2
    Electronic Resource
    Electronic Resource
    Irreducible tensor operator methods in intermediate-field coupling (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 347-362 
    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 algebra of irreducible tensor operators is developed in the intermediate-field coupling case. The Wigner-Eckart theorem is formulated for a simple irreducible tensor operator as well as for the Kronecker and scalar products of these operators. The expressions required for the calculation of Coulomb repulsion, crystal field splitting, spin-orbit interaction, and Zeeman effect are given in detail. Recent applications to various problems in spectroscopy and magnetism of transition metal compounds are referred to.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560080304
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  • 3
    Electronic Resource
    Electronic Resource
    SCF equations for pure spin states with many-particle interactions (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 539-546 
    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: SCF equations for any pure spin state are given for a spin-free system with many-particle interactions. The equations are very simple and explicit. Due to the use of different antisymmetric requirement our equations are different from some of the other methods. In our method, the abstract group theory formalism is converted into some explicit and straightforward equations which makes the many-particle interaction problem easier to handle.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560080405
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  • 4
    Electronic Resource
    Electronic Resource
    Unified treatment of two-electron integrals. II. One-center, electron repulsion, spin-spin and spin-orbit integrals containing rij (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 635-642 
    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 formulas are obtained for evaluating a basic type of one-center two-electron integral which arises in the computation of expectation values of spin-spin and spin-orbit operators over explicitly correlated wave functions. The correlation terms are assumed to be in the form of products of Slater functions and powers (not necessarily integer) of the interelectronic coordinate rij.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560080502
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  • 5
    Electronic Resource
    Electronic Resource
    Perturbative ab initio calculations of intermolecular energies. II. The He ··· He problem (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 17-28 
    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 ground state energy of the He2 system is calculated according to the techniques described in Paper I around the van der Waals equilibrium, without assuming the constancy of the intraatomic correlation energies. The second-order results do not present an attractive region; the S2 decrease of the intraatomic correlation correlation corrections is larger than the attractive interatomic correlation corrections. The further orders reverse progressively the situation and finally give a qualitatively correct potential curve after the fifth order. Reaching almost exact solutions in the considered basis, one can demonstrate that the intermolecular calculation of the system A + B in the union of the basis for A and B involves an energy decrease which simply represents the effect of the extension of the basis set; and that a proper intermolecular calculation must compare the A + B energy with the A and B energies calculated in conveniently extended basis sets including the vacant MO's of the partner.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560080103
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  • 6
    Electronic Resource
    Electronic Resource
    More on molecular electronic structure of metal phthalocyanines (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 79-82 
    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: Molecular orbitals of some of the 3d-transition metal phthalocyanines have been calculated. π-Electron charge densities over the atomic sites and the optical properties of the metal phthalocyanines have been calculated. The effect of the introduction of different metal atoms in the centre of the organic ring on the physical properties of the metal phthalocyanines has been discussed.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560080108
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  • 7
    Electronic Resource
    Electronic Resource
    Convergence problems in the solution of SCF equations (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 107-117 
    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: Some problems connected with the convergence of iterative solutions of the Hartree-Fock equations for the open shell systems are discussed. The nonuniqueness of the Hartree-Fock operator form is used.The method of iterating by the operator's power is developed for obtaining solutions of the Hartree-Fock equations. Some particular results for the molecules Li2+, Li2- are presented.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560080112
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  • 8
    Electronic Resource
    Electronic Resource
    Masthead (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974) 
    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.560080201
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  • 9
    Electronic Resource
    Electronic Resource
    Correlation effects in the low-lying excited states of the PPP models of alternant hydrocarbons. I. Qualitative rules for the effect of limited configuration interaction (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 951-970 
    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: Simple rules for an estimate of the correlation effects in the low-lying states of alternant hydrocarbons, as described by the Pariser-Parr-Pople Hamiltonian, are formulated. These rules are based on the alternancy and spin symmetry classification of states in both strongly and weakly correlated limits and on the valence bond characteristics of those states in the fully correlated limit. It is shown that the largest effect of the electron correlation will be found for the singlet “minus” states (using Pariser's classification of the alternancy symmetry species), a smaller effect for the triplet “plus” states, and a much smaller effect for the remaining states. These rules are exemplified by limited CI calculations including all monoexcited and all mono- and bi-excited configurations, respectively, for a number of π-electronic systems. In view of these rules the success of the PPP model in the monoexcited CI approximation may be understood.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560080610
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  • 10
    Electronic Resource
    Electronic Resource
    Potential energy integrals in semiempirical MO methods (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 263-266 
    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 two-center core-electron attraction integral VAB in zero-differential overlap semiempirical MO methods is examined. It is concluded that core-valence orthogonality and valence symmetrical orthogonalization effects must be considered, and that these effects provide justification for the CNDO/2 approximation VAB = ZBγAB.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560080213
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