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  • 1
    Electronic Resource
    Electronic Resource
    Novel approach to molecular similarity: Second-order similarity indices from geminal expansion of pair densities (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 35-43 
    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 recently introduced second-order similarity index gAB was generalized by using the geminal and/or spingeminal expansion of pair densities that they are derived from. The comparison with previous related studies confirms that the generalization does increase the information content of new indices, especially in providing the information about the difference in the spin recoupling of pure singlet and triplet states of electron pairs. Analogously, as in previous studies, the approach was applied to the analysis of several selected pericyclic reactions and possible mechanistic implications arising from the increased information content are briefly discussed. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490106
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  • 2
    Electronic Resource
    Electronic Resource
    Electron correlation in pericyclic reactivity: A similarity approach (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 42 (1992), S. 501-508 
    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 recently proposed topological approach to chemical reactivity in terms of the secondorder similarity index was applied to the detailed analysis of correlation effects in pericyclic reactivity. This analysis implies that (i) the electron correlation is generally more important in forbidden reactions than in the allowed ones; (ii) in contributing to the discrimination between the allowed and forbidden reactions, the Fermi correlation acts in parallel with the Coulomb one; and (iii) the so-called multibond reactions are more sensitive to electron correlation than are the electrocyclic ones.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560420311
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  • 3
    Electronic Resource
    Electronic Resource
    Pair populations and effective valencies from ab initio SCF and spin-coupled wave functions (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 501-518 
    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 recently proposed pair population scheme is investigated for ab initio SCF and spin-coupled wave functions. All the required expressions are rederived, in very compact form, and efficient computational schemes are presented for their evaluation. As representative examples of different types of bonding, pair populations and related quantities are examined for H2, LiH, BeH, CH4, H2O, and B2H6. Various “effective valencies” are also considered. © 1996 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Population analysis of pair densities: A link between quantum chemical and classical picture of chemical structure (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 43-53 
    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 pairon population analysis based on the geminal expansion of pair densities is introduced and applied. As demonstrated by numerical data calculated for a series of simple molecules by the semiempirical MNDO method, the resulting populations provide a new simple means of visualizing the molecular structure. In addition to the reproduction of classical structural formula including the multiplicity of individual bonds, the resulting populations confirm the transferability of bond energies and also provide a simple interpretation of the concept of quantum chemical valence. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500104
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  • 5
    Electronic Resource
    Electronic Resource
    Nonlinear population analysis from geminal expansion of pair densities (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 54 (1995), S. 99-105 
    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 nonlinear population analysis of pair densities introduced by one of us (R. B.) is reformulated using the geminal expansion of pair densities. The pair density in the geminal basis is idempotent and allows one to describe the bonding patterns as singlet-and tripletlike contributions while still conserving the statistical nature of the original formalism. The new approach is applied to the analysis of pair densities derived from semiempirical MNDO calculations. The resulting values of pair populations of several simple molecules are discussed. © 1995 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560540205
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  • 6
    Electronic Resource
    Electronic Resource
    Population analysis of pair densities: A new way of visualization of molecular structure (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 75-82 
    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: Linear and nonlinear pair population analysis is presented as a new means of the visualization of the bonding in molecules with complicated bonding patterns. The theory was applied to selected molecules which cannot be described by the simple model of two-center two-electron (2c-2e) bonds and special emphasis was put on the detection of multicenter bonding. The wave functions were generated by the semiempirical SINDO1 method. The results give new insight into the role of three- and four-center contributions to bonding. The approach is suitable for semiempirical and ab initio wave functions at the self-consistent field (SCF) level. © 1996 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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