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  • Atomic, Molecular and Optical Physics  (5)
  • Wiley-Blackwell  (5)
  • 1980-1984  (5)
  • 1984  (5)
  • 1
    Electronic Resource
    Electronic Resource
    Fitting electron densities of molecules (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 881-890 
    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: Compact, convenient expressions for the electron density are derived using a fitting functional. Results are given for H2O, CH4, HF, NH3, and PH3, and show the accuracy obtainable using differing numbers of functions on each center. The definition of an atomic charge using these expressions is discussed and it is shown that the Bader virial-partitioning definition, in which the density is integrated over a volume around each nucleus, leads to convergent results.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250510
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  • 2
    Electronic Resource
    Electronic Resource
    Partial-wave analysis of the momentum densities of 14 electron diatomicsBased in part on the Ph.D. dissertation of A. M. S. (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 385-392 
    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 differences between the anisotropic momentum densities of the isoelectronic molecules N2, CO, and BF are examined by the partial-wave decomposition technique. It is shown that in momentum space a qualitative manifestation of the different bonding situations in these diatomics occurs in the leading anisotropic component of the partial-wave expansion of the momentum density, and a quantitative manifestation in the anisotropy of the kinetic energy tensor. It is found that the isotropic momentum density is monotonically decreasing in these three molecules.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260836
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  • 3
    Electronic Resource
    Electronic Resource
    The nodal structure of the momentum distributions of moleculesResearch supported in part by the Natural Sciences and Engineering Research Council of Canada (NSERCC) and by the U.S. National Science Foundation (grant dmr 79-0721). (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 1035-1044 
    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 nodal structure of molecular momentum distributions is studied by considering the simplest case of the ground state of the hydrogen molecular ion. By examining the exact expansion of the H2+ momentum distribution, it is shown that an infinite sequence of nodes does exist along the pz axis (z axis parallel to the bond axis) but not nodal planes perpendicular to the pz axis (as is found for the simplest LCAO function). The nodes are those points where nonplanar nodal surfaces cross the pz axis. It is also shown that molecular systems with more than one electron cannot, in the ground state, have nodal surfaces in their momentum distributions. Implications for the directional Compton profiles J(q) are discussed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250608
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  • 4
    Electronic Resource
    Electronic Resource
    Anisotropic electronic intracule densities for diatomicsResearch supported in part by the Natural Sciences and Engineering Research Council of Canada (NSERCC). (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 157-166 
    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 electronic intracule density, a three-dimensional contraction of the spinless electron pair density, is the probability density function for an interelectronic vector. A computationally efficient algorithm for the evaluation of the basic two-electron intracule integral for GTOs is presented. In order to provide an initial understanding of the topography of intracule distributions, anisotropic intracule densities for the X1Σg+ ground states of the H2 and N2 molecules are reported and analyzed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260202
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  • 5
    Electronic Resource
    Electronic Resource
    Appraisal of computer hardware and software for quantum-chemical calculations (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 619-638 
    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: Various computers with different hardware configurations and operating systems are tested for speed, Fortran compiler efficiency of optimization, and library accuracy. Three different benchmarking schemes were used: (i) the PRECIS program, designed to reveal the floating-point characteristics and library accuracy of the machine in which it is run; (ii) the benchmark program FORCE, which is a stand-alone version of link 702 of Gaussian 80; and (iii) two previously published “crystallographic” benchmarks that check the speed of computation of nested DO loops. The results indicate that the quality of the compiler and its interaction with the operating system have as much impact on the overall performance of the system as the various hardware improvements.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260855
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