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  • 1
    Electronic Resource
    Electronic Resource
    Convergence problem in ab initio crystal orbital calculationsThis work has been supported by the Austrian “Fonds zur Förderung der wissenschaftlichen Forschung” (Project Nos. 2756 and 3669). (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 1207-1214 
    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 various computational procedures for treating the problem of lattice summations in ab initio crystal orbital calculations are briefly reviewed and the cutoff problem is discussed. Several numerical examples are presented for demonstrating the fast convergence of the total energy per unit cell with respect to the inclusion of further neighbors' interactions, in case reasonable cutoff procedures are applied. The importance of electrostatic considerations for the interpretation of long range effects is stressed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190634
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  • 2
    Electronic Resource
    Electronic Resource
    Hydrogen bonding in clusters and molecular crystalsThis work has been supported by the Austrian “Fonds zur Förderung der wissenschaftlichen Forschung” (Project Nos. 2756 and 3669). (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 1113-1119 
    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: Ab initio calculations on the Hartree-Fock level are used to study the effects of cooperativity in ternary complexes and in infinite chains on the example of hydrogen fluoride. SCF energy partitioning demonstrates that polarization forces dominate three-body energies in these aggregates. The crystal orbital method is applied to investigate the structural differences between dimers and molecular crystals.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190620
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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio studies on hydrogen-bonded clusters: Structure and vibrational spectra of cyclic (HF)n complexes (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 129-140 
    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: Equilibrium structures of cyclic (HF)n clusters with n = 3, 4, and 6, and vibrational spectra of cyclic (HF)3 and (HF)4 were investigated with the aid of ab initio methods including electron correlation at a size-extensive level. Computed ground state properties such as equilibrium structures, stabilization energies, harmonic vibrational frequencies, and infrared intensities are compared with the corresponding quantities of HF monomer and dimer. Trends in the modifications of monomer properties as induced by cluster formation are monitored. Results for the structure and energetics of cyclic Dnh transition states of (HF)n with n = 2, 3, 4, and 6 are also reported.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560382416
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  • 4
    Electronic Resource
    Electronic Resource
    Ab initio studies on polymers. VII. PolyoxymethyleneThis work has been supported by the Austrian Fonds zur Förderung der wissenschaftlichen Forschung, project No. 3669. (1984)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 19-23 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The structure of an isolated, infinite polyoxymethylene chain has been investigated with the aid of the ab initio crystal orbital method applying a basis set of double-zeta quality. Restricting the primitive unit cell to a single CH2O group, conformational potential curves as a function of the torsional angle have been evaluated. Only a single minimum closely corresponding to an all-gauche structure was detected. The all-trans conformation is a maximum on the energy curve for simultaneous rotation around C—O single bonds. Detailed geometry optimization in the vicinity of the all-gauche conformation led to the following structure: rCO = rOC = 1.425 Å, rCH = 1.072 Å, ∠HCH = 111.7°, ∠OCO = 110.9°, ∠COC = 115.1°, and τOCOC = 70.75°. The computed torsional angle τOCOC lies midway between the hexagonal (78.2°) and the orthorhombic (63.5°) modification of solid polyoxymethylene.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540050104
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  • 5
    Electronic Resource
    Electronic Resource
    Ab initio studies on polymers. VI. Torsional potential in regular polyethylene chainsThis work has been supported by the Austrian Fonds zur förderung der wissenschaftlichen Forschung, Project No. 3669. (1984)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 11-18 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio crystal orbital calculations have been performed on regular polyethylene chains applying basis sets of minimal and double-zeta quality. Relative stabilities of periodic all-trans, all-gauche, and alternating trans-gauche conformers have been evaluated, including extensive geometry optimization. Potential curves for a simultaneous rotation around C—C single bonds from the all-trans to the all-gauche conformation have been computed applying the rigid-rotor approximation, the flexible-rotor approximation, and an additional reoptimization of C—C distances. A rigid-rotor potential curve from the all-trans to the alternating trans-gauche conformation has been computed as well. Results obtained are compared with ab initio calculations on butane and pentane and with semiempirical and empirical force-field studies on polyethylene.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540050103
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