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  • 11
    Digitale Medien
    Digitale Medien
    Half-projected and projected Hartree-Fock calculations for singlet ground states. II. Lithium hydride (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 733-743 
    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 half-projected Hartree-Fock function (HPHF) for singlet states is defined as a linear combination of two Slater determinants which contains only spin eigenstates with even spin quantum numbers. The possible uses of such an approach for determining molecular properties are investigated computing the potential energy curve, binding energy, force constant, and dipole moment variation corresponding to the lithium hydride ground state. Full projected and restricted Hartree-Fock calculations (PHF and RHF) are performed simultaneously for comparison purposes. It is found that the HPHF model yields very satisfactory results, very close to those of the PHF scheme. Both models predict properly the molecular behavior as a function of nuclear separation, whereas the RHF one fails. A discussion is given in terms of configuration equivalents. It is concluded that the HPHF scheme seems to be useful for determining molecular properties specially in the case of large systems in which the more sophisticated methods are unmanageable.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560080508
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  • 12
    Digitale Medien
    Digitale Medien
    Half-projected Hartree-Fock model for computing potential-energy surfaces (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 641-648 
    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 possible uses of the half-projected Hartree-Fock (HPHF) scheme for computing potential-energy surfaces for both singlet and triplet states are investigated. For that purpose, a new procedure based on the simultaneous solution of two eigenvalue equations is presented for calculating the HPHF function. Applications are given in the cases of the singlet ground state and lowest triplet state of the lithium molecule. In both cases, the HPHF scheme is found to yield the correct general shape of the curves. The features of these curves are discussed. Finally, it is concluded that the HPHF model seems to be useful as a tool for determining potential-energy surfaces, especially in the cases of large molecules where more sophisticated methods are unmanageable.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560140511
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  • 13
    Digitale Medien
    Digitale Medien
    Character tables and symmetry eigenvectors for two C3v rotor molecular systems (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 380-388 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The character tables of the Altmann groups for the double internal rotation of C3v rotor molecules of different symmetries were determined. These symmetries were those of para-xylene, trans-1,2-dimethylcyclopropane, cis-N-methylethylidenimine, dimethylamine, and a dimethylated asymmetrical molecule. From these character tables, the symmetry eigenvectors, which block diagonalize the Hamiltonian matrix, were deduced. The symmetry eigenvectors were derived with the help of a small computer.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540080415
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  • 14
    Digitale Medien
    Digitale Medien
    A topological analysis of molecular electrostatic potential on van der Waals surfaces for histamine and 4-substituted derivatives as H2-receptor agonists (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 705-716 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The molecular electrostatic potential is an important property for characterizing chemical reactivity and the interactions between biomolecules. A joint description of the molecular electrostatics and the molecular shape in 3-space is more complete than the one provided by only the electrostatics. The characterization of the interrelations between the shape features of a formal “molecular surface” and electrostatic potential is of importance in assessing the degree of similarity within a family of molecules. In this work, we have applied a recently developed topological technique to characterize these aspects of the molecular shape. The approach allows one to calculate simple and concise shape codes which can be used for rationalizing structure-activity correlations. These shape codes are related to topological invariants which characterize the topological structure given to the molecular surface by the electrostatic potential. In this work the molecules of interest are a series of four agonists of the H2-receptor of histamine with very different pharmacological activities. We have analyzed the electrostatics on the fused-sphere (van der Waals) surfaces of these compounds for a number of conformations. Some structural properties and the shape descriptions have been found to correlate with the activity. The results are discussed in the context of the current H2-receptor models.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540120608
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