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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 333-335 
    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 extended method of calculation has been applied to calculate the inter-level differences of the shell of 3d-electrons in the iron group atomic system. The hydrogen-like radial orbitals have been used. The results are compared with those obtained by ordinary methods of calculation as well as with experimental data.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 341-341 
    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
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 465-472 
    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 general theory of the extended method of calculation of atomic structures having complex configurations is presented. It is based on the correspondence between the radial integrals of the ordinary method and the linear combinations of those of the extended method. The rules for going over from the ordinary method to the extended one are given.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1001-1012 
    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 mirror reflection symmetry which consists in the correlation of the substitution j → -j -1 with the reflection of the coordinate system and of m → -m with the reflection of the space with respect to the xy-plane has been applied to the quasi-spin formalism. The phases of the wave functions of the shell of equivalent atomic electrons treated as partially filled, as they relate to those when the same shell is treated as almost filled, have been established. The mirror reflection symmetry has been generalized for the supplementary quantum numbers used for distinguishing the terms of the same kind. The phases of the coefficients of fractional parentage of almost filled shell enabling us to determine them from those of partially filled shell have been specified. Corresponding phase relations for the matrix elements of operators have also been considered.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 839-855 
    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 general methods of deriving the extended Hartree-Fock equations are described. The rules for going over from the energy expression in the ordinary method of calculation to that in an extended one are reformulated and illustrated. The extended Hartree - Fock equations for berylliumlike atomic systems based on the use of nonorthogonal radial orbitals are given and solved. The numerical values of overlap integrals and total energies are given and discussed.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 455-464 
    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 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.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 743-754 
    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: Formulas for the calculation of matrix elements of the simplified operator of the spin-orbit interaction for the configuration n1lNn2l are deduced for the case when radial orbitals are nonorthogonal. The coefficients of the radial integrals are tabulated for the configuration pNp. The fine structure of the excited configuration of the carbon atom is calculated.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 721-741 
    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 theory of treating the configuration n0l04l0+2n1lNn2l by means of nonorthogonal radial orbitals is described. The expressions for the matrix elements of the nonrelativistic Hamiltonian are deduced. A table that enables one to obtain these expressions in terms of radial integrals for l = 0 and 1 are given. Numerical calculations are performed for the configuration 1s22s22p3p using generalized hydrogen-like radial orbitals. The numerical values of the inter-term energy differences are given and discussed.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 2 (1968), S. 405-411 
    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
    Description / Table of Contents: Les atomes et ions dans les configurations électroniques 1s22s22pN (N = 2, 3, 4, 5, 6) ont été examinés N orbitales radiales de type hydrogenoïde ont été utilisées pour les électrons 2p. Les énergies de la couche des électrons 2p obtenues sont comparées avec ceux de la méthode ordinaire et avec les résultats expérimentaux. Les rapports des intervalles entre les termes sont aussi considérés.
    Abstract: Die Atomen und Ionen in den Elektronenkonfigurationen 1s22s22pN (N = 2, 3, 4, 5, 6) werden untersucht. N wasserstoffähnlichen Radialwellenfunktionen warden für die 2p-Elektronen gebraucht. Die berechneten Energien des 2p-Elektronenschales werden mit den der gewöhnlichen Rechenverfahren und auch mit experimentellen Werten verglichen. Die Termdifferenzquotienten werden auch betrachtet.
    Notes: The atoms and ions in the electronic configurations 1s22s22pN (N = 2, 3, 4, 5, 6) are examined. N hydrogen-like radial orbitals for 2p electrons were used. The calculated energies of the 2p shell are compared with those of the ordinary method and with experimental results. The intermultiplet separation ratios are considered as well.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 913-930 
    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 theory for handling non-orthogonal radial orbitals of two shells of atomic electrons based on the mathematical apparatus of irreducible tensor operators is presented. The general expressions for one- and two-electron operator matrix elements are given.
    Type of Medium: Electronic Resource
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