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  • Computational Chemistry and Molecular Modeling  (3)
  • 1975-1979  (3)
Collection
Keywords
Publisher
Years
Year
  • 1
    Electronic Resource
    Electronic Resource
    Ab initio molecular fragment calculations with pseudopotentials (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 57-64 
    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: Pseudopotential theory is introduced into the ab initio FSGO molecular fragment method. Pseudopotential molecular fragments using pseudopotentials of double-zeta quality are characterized, and a method of their assembly into larger molecules is presented. Core-valence electron separation is achieved at both levels of the molecular calculations. Heteroatom incorporation into the method is also considered. Applications of the pseudo-FSGO molecular fragment method to hydrocarbons and simple molecular systems containing heteroatoms are discussed. Results are compared to those of the original FSGO method and experiment.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160109
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio molecular fragment calculations with pseudopotentials: Hydrocarbon calculations of double-zeta quality (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 567-578 
    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: Pseudopotential theory is introduced into the ab initio FSGO molecular fragment method. A theoretical background for the pseudopotential fragment description and a method for large molecule formation is presented. Core-valence electron separation is achieved at both levels of the calculations with the resulting simplification of the molecular calculations. Using pseudopotentials of double-zeta quality a detailed description of pseudopotential molecular fragments CH4 (tetrahedral) and CH3 (planar) is presented. Applications of the pseudo-FSGO molecular fragment method to hydrocaroons are discussed. The results are compared to those of the original FSGO method and experiment.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560150603
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio molecular calculations with pseudopotentials: calculations of double-zeta quality on BeH2, BH3, CH4, and C2H6 (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 559-566 
    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 new form of pseudopotential for applicaiton in ab initio molecular calculations is described. A method for determining pseudopotential parameters is suggested and pseudopotential parameters of double-zeta quality are presented for the first row atoms of the periodic table. The pseudopotential is especially well suited for incorporation into the floating-spherical-Gaussian-orbital (FSGO) method, though it is not restricted to any particular method. Applications of the resulting pseudo-FSGO method to BeH2, BH3, CH4, and C2H6 are presented.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560150602
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    Paper (German National Licenses)
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