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  • Computational Chemistry and Molecular Modeling  (5)
  • 1980-1984  (5)
Collection
Keywords
Publisher
Years
Year
  • 1
    Electronic Resource
    Electronic Resource
    Ab initio molecular calculations with pseudopotentials: Higher quality calculations on Li2, LiH, and BeH2 (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 421-427 
    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: New psudopotentials of higher quality have been used in ab initio molecular calculations. Simple molecular systems like Li2, LiH, and BeH2 have been investigated with varying basis sets. Energy, geometrical parameters, and dipole moments have been determined. The convergence properties of the various quantities have been investigated. They show characteristic behavior, e.g., stationary value for the energy where such behavior may be expected.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220217
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio molecular fragment calculations with pseudopotentials. Some fragments containing nitrogen and oxygen (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 501-503 
    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: Parameters for the OH (sp2) and NH3 (planar, sp2) pseudopotential-FSGO molecular fragments have been established in this paper. Calculations for the molecules of formic acid, formaldehyde, and formamide show good agreement with experiment.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190403
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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio molecular calculations with pseudopotentials: Calculations of double-zeta quality on ethylene, acetylene, and water (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 415-420 
    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: Calculations with pseudopotentials of double-zeta quality have been performed on ethylene, acetylene, and water molecules. A description of the carbon-carbon double and triple bonds is presented in the framework of the pseudo-FSGO method. A possible model of the oxygen lone pairs has been established and its functioning has been proved by calculations on the water molecule.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220216
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  • 4
    Electronic Resource
    Electronic Resource
    Ab initio molecular fragment calculations with pseudopotentials: Model peptide studies (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 24 (1983), S. 767-771 
    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 energetics of rotation about the N—C′(ω); N—Cα(ϕ), and Cα—C′(φ) bonds of the peptide unit have been investigated in the pseudo-FSGO fragment scheme on model compounds formamide and N-methylacetamide. The results indicated that the position of the minimum in ω is in the near vicinity of 0°, i.e., the planar arrangement of the peptide unit. The minimum in ϕ (C′—N—Cα—H) has been found to be 180° and in ψ(H—Cα—C′—N) to be 60°, in good agreement with PCILO and Gaussian-70 results.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560240617
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  • 5
    Electronic Resource
    Electronic Resource
    Scaling in pseudopotential theory (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1017-1024 
    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: Simple Gaussian nonlocal pseudopotentials are determined for K shells. Extrapolation formulas are derived for the parameters as functions of the reduced atomic number. Small hydrids are used for the basis function analysis. Comparison is made with the set of molecules in the book by Snyder and Basch, and detailed results are presented for the molecules BH3, CH4, NH3, H2O, HF, N2, CO, BF, CH3F, C2H2, HCN, CHONH2, and CHOOH. Results on energy levels, total energy, total valence energy and dipolmoment and in a few cases some geometry predictions are made.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230325
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