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  • Analytical Chemistry and Spectroscopy  (464)
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  • Wiley-Blackwell  (743)
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  • Wiley-Blackwell  (743)
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  • 1995-1999  (132)
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  • 1
    Digitale Medien
    Digitale Medien
    On the determination of radial electron-electron distribution functions (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 181-192 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The problem of evaluating the radial electron-electron distribution function P0(r12) from the spin-free 2-particle density matrix P(2)(r1, r2Ir'1, r'2) is considered in detail. The analysis is first applied to 2-electron S-type functions built from l2 configurations. For the special case l = 0, the expression for P0(r12) reduces to the result obtained by Coulson and Neilson.For non-spherically symmetric states of N-electron atoms, the angular integrations are handled by a procedure used by Calais and Löwdin in their evaluation of atomic integrals containing functions of r12. Consideration is also given to the evaluation of necessary radial integrals.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560060114
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  • 2
    Digitale Medien
    Digitale Medien
    Masthead (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560060201
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  • 3
    Digitale Medien
    Digitale Medien
    Some remarks on the core resonance integral as used in the semi-empirical π-electron calculations (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 281-287 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A simple semi-theoretical expression for β, the core resonance integral as used in the semi-empirical π-èlectron calculations has been proposed. β's for some standard C = C and C = 0 lengths have been evaluated with the proposed formula and the calculated values are compared with those obtained by other semi-theoretical and empirical methods. Electronic spectra of ethylene, formaldehyde, trans-butadiene and benzene have been calculated by a Pariser-Parr-like semi-empirical method with the values of β thus obtained. The calculated spectra are found to be in good agreement with the observed ones.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560060207
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  • 4
    Digitale Medien
    Digitale Medien
    Coupled Hartree-Fock calculation of the electric dipole hyper-polarizabilities: He sequence (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 337-345 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The variation perturbation method in the coupled Hartree-Fock (HF) scheme has been used to calculate the fourth-order energies of He, Li+ and Be2+ ions subjected to a uniform external electric field. The hyper-polarizabilities γh which are related to the fourthorder energies have been calculated neglecting intra-atomic correlation. For He the observed value is γh = 53.6 ± 4.0 a.u. The present estimate in the coupled and uncoupled HF schemes yield 36.2 and 45.3 a.u. respectively. The other calculations using correlated ground state wave function gave values in the range 42-44 a.u. The discrepancies between our result and those of others have been discussed.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560060212
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  • 5
    Digitale Medien
    Digitale Medien
    A simplified proof of a theorem about group representations (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 383-386 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: It is a standard theorem of group representation theory that the dimension of an irreducible representation is a divisor of the order of the group. This paper gives a new, relatively simple proof, intended to make the theorem understandable to readers unfamiliar with algebraic integers.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560060216
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  • 6
    Digitale Medien
    Digitale Medien
    Comparison of several expansions in the calculation of static electric dipole π polarizability of conjugated molecules by pertubation theory. The ground and the first excited singlet states (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 407-412 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ground and excited singlet state dipole electric π polarizabilities of a set of conjugated molecules are calculated. Second order perturbation theory is used in the Epstein-Nesbet and Möller-Plesset versions. Hückel and SCF-LCAO-MO are used alternatively as a basis. The Möller-Plesset-SCF-LCAO-MO calculation appears well related to experimental values.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560060303
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  • 7
    Digitale Medien
    Digitale Medien
    The general scheme of using non-orthogonal radial orbitals in a complex electronic configuration of the atom (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 455-464 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A theory for using non-orthogonal radial orbitals between shells with identical orbital quantum numbers, in the case of complex configurations, is presented. Construction of the antisymmetric wave function of the whole configuration, with the help of antisymmetrical wave functions of individual shells, is described. General methods of calculating matrix elements of one- and two-electron operators are given.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560060307
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  • 8
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    Digitale Medien
    One-Center coulomb, two-center hybrid, and two-center coulomb integrals over STP functionsWork performed in the Ames Laboratory of the U.S. Atomic Energy Commission, Contribution No. 2993. (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 509-518 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Diatomic integral formulas involving Slater-transform-Preuss functions are obtained for the Coulomb and hybrid types. One-center Coulomb integrals are also considered. All results have finite sums containing a one-dimensional numerical integration.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560060312
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  • 9
    Digitale Medien
    Digitale Medien
    A theory for the construction of the irreducible representations of finite groups (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 925-933 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: It is shown how the irreducible representations of a finite group can be calculated from the irreducible characters (the latter can be calculated exactly by using Dixon's method). All elements of the matrix, representing a group element, lie in the rational field of polynomials of ξ = exp (2πi/e), where e is the exponent of the group.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560060511
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  • 10
    Digitale Medien
    Digitale Medien
    Vibrational matrix elements of the quadrupole moment functions of H2, N2 and COResearch supported in part by the National Science Foundation under grant number NSF-GP-28684. (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 975-988 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The quadrupole moment functions (molecular quadrupole moment versus internuclear distance) have been determined by quantum mechanical calculations for H2 (by Kolos and Wolniewicz), N2 (by Wahl and Nesbet), and CO (by Nesbet). These functions are used with numerical vibrational wave functions to compute matrix elements which are useful for calculations of scattering cross sections, energy transfer rates and excitation probabilities, and infrared intensities of forbidden bands.
    Zusätzliches Material: 9 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560060515
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