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  • 1
    Digitale Medien
    Digitale Medien
    Orthogonalization of overlapping orbitals by optimal polynomials. I. Polynomials constructed from spectral radii (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 5-20 
    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: Inverses and inverse square roots of overlap matrices are approximated by polynomials constructed on the basis of an integral transform of the metric resolvent and Kublanovskaya's conformal mapping technique. Given reasonable upper and lower bounds for the support of the overlap matrix spectral distribution, the described expansions have significantly better convergence properties than the well known power series methods, yet retain the simplicity of these schemes.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100103
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  • 2
    Digitale Medien
    Digitale Medien
    Clebsch-Gordan coefficients for chains of groups of interest in quantum chemistry (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 87-111 
    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 algebra of the representation of the special unitary group SU(2), the universal covering of the proper rotation group SO(3), is studied in a nonstandard basis. We are using a basis adapted to a chain of type SU(2) ⊃ … ⊃ G″ ⊃ G′ ⊃ G. The introduction of such a chain enables us to label, at least partially, the elements of the irreducible tensorial sets under SU(2) with irreducible representations of G, G″ G″, …. We are thus led to introduce the restriction SU(2) → … → G″ → G′ → G in the Wigner-Racah algebra of the group SU(2). The physical interest of this machinery lies in the fact that the double group of any point symmetry group belongs, up to an isomorphism, to the considered chain. The formalism described in this paper thus appears to be useful in molecular and solid-state calculations. It is particularly efficient in the fields of vibrational-rotational and electronic spectroscopy of molecules. In Appendix A the master formulae, principally the Wigner-Eckart-Racah theorem, for the Wigner-Racah algebra of a chain of compact topological groups (discrete or continuous) are briefly discussed. Lastly, a programme for computing Clebsch-Gordan coefficients for a chain SU(2) ⊃ … ⊃ G″ ⊃ G′ ⊃ G and numerical results for chains isomorphic to SU(2) ⊃ O′ ⊃ D′4 ⊃ D′2 are described in Appendix B.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100108
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  • 3
    Digitale Medien
    Digitale Medien
    Analysis of the space correlation factors in a MCSCF representation of LiH and Li2 molecules (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 151-162 
    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 space correlation factor is studied in LiH and Li2 molecules, using MCSCF wave-functions. The shape of the Fermi hole is related to the localization of molecular space orbitals, while the Coulomb hole study indicates the importance of symmetry properties of the molecular orbitals involved in excited configurations for the representation of the electronic correlation inside the chemical bond.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100113
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  • 4
    Digitale Medien
    Digitale Medien
    Masthead (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976) 
    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.560100101
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  • 5
    Digitale Medien
    Digitale Medien
    Influence de la Structure de Diverses Fonctions sur l'Evaluation de l'Energie de Correlation (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 113-121 
    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 influence of various correlation functions, multiplying the monoelectronic space function, is studied and applied to the Helium atom and its isoelectronic series. We used Slater-type basis orbitals and the ground and first excited states have been studied, taking into account the virial and cusp conditions. In the ground state, a very good value for the correlation energy is obtained, using a function of the type \documentclass{article}\pagestyle{empty}\begin{document}$$ 1 - \frac{1}{{1 + 2\alpha }}e^{ - \alpha r_{12} } $$\end{document}For the excited states, this type of function overestimates the assumed value of the correlation energy.
    Zusätzliches Material: 6 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100109
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  • 6
    Digitale Medien
    Digitale Medien
    Generation of genealogical spin eigenfunctions (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 143-149 
    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 method is given for generating the Yamanouchi-Kotani genealogical spin eigenfunctions which requires neither storage of eigenfunctions for smaller numbers of electrons, nor summations of large order, nor explicit use of results from the theory of representations of the symmetric group. An explicit formula is given for the coefficients of expansion in terms of spin products.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100112
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  • 7
    Digitale Medien
    Digitale Medien
    Some remarks on a double perturbation theory for molecular complexes (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 175-179 
    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.560100115
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  • 8
    Digitale Medien
    Digitale Medien
    On the applicability of the selected valence electron split-shell model to ionic molecules (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 181-184 
    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
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100116
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  • 9
    Digitale Medien
    Digitale Medien
    Long- and intermediate-range interaction in three lowest sigma states of the HeH+ ion (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 217-224 
    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: Accurate variational energies have been calculated for three lowest sigma states of the HeH+ ion. This includes the ground state (5 ≤ R ≤ 9 a.u.) which dissociates into He + H+, as well as the A 1Σ+ state (4 ≤ R ≤ 10) and the a 3Σ+ state (3 ≤ R ≤ 10) which both dissociate into He+ + H. The variational results are compared with those obtained using a perturbation theory expansion.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100203
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  • 10
    Digitale Medien
    Digitale Medien
    Integral approximations on the basis of semiorthogonalized orbitals (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 135-141 
    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: Semiorthogonalized orbitals are introduced as a basis of approximate ab initio molecular calculations. The semiorthogonalized orbitals are obtained from the usual overlapping atomic orbitals by means of a generalized Löwdin transformation. The new orbitals are characterized by two features: many overlaps between them are zero, and they are close to their corresponding initial atomic orbitals. On the basis of the semiorthogonalized orbitals, a scheme of integral approximations is proposed which allows one to carry out approximate ab initio calculations with less computational efforts and thus offers a possibility to perform calculations on much bigger molecules with limited computational facilities. Results are presented for model calculations on the anthracene π-electron system. Orbital energies and electron distribution are quite close to the rigorously calculated values.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100111
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