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  • 1
    Electronic Resource
    Electronic Resource
    New method for numerical integration of the radial electronic Schrödinger equation (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 7344-7348 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a new method for numerical integration of the radial electronic Schrödinger equation with these characteristics: (i) it uses a quantity directly related to the logarithmic derivative of the wave function, thereby facilitating the matching of solutions obtained for different radial regions; (ii) it avoids difficulty from the singularity of the logarithmic derivative at the nodes of the wave function; and (iii) it takes appropriate cognizance of the asymptotic form of the wave function at infinite radius. Examples are presented showing that eigenvalues can be obtained by the new method by outward integration alone, but that a combination of inward and outward integration leads to efficiencies which compare favorably with those achievable by the most popular previously existent method, that of Numerov.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455265
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    A quasiclassical trajectory study of OH rotational excitation in OH+CO collisions using ab initio potential surfaces (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 7465-7473 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have performed large basis set configuration interaction calculations to characterize the two potential surfaces (2A' and 2A‘ ) which correlate to the ground state of OH+CO. Only planar geometries of the four atoms are considered, and the calculations restrict the OH and CO bond distances to their isolated diatomic values. Global representations of these potential surfaces have been developed and used in quasiclassical trajectory studies of rotational excitation in low energy (1–6 kcal/mol) collisions of OH and CO in their respective rovibrational ground states. We find that the collisional excitation cross sections are about equal for the two surfaces, and there is a monotonic increase in each cross section with translational energy. For OH rotational quantum numbers N between 2 and 6 there is approximately a factor of 2–3 decrease in the cross section for each unit increase in N. The energy and N dependence of these cross sections are generally in excellent agreement with recent experiments. We have also explored the sensitivity of these cross sections to the nature of the potential energy surface, and we have used a surface that describes the formation of the intermediate complex HOCO to determine sensitivity of the rotationally inelastic cross sections to complex formation. In agreement with the experiments, we find that the low energy, high N cross sections are appreciably perturbed by complex formation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462397
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio examination of the electronic excitation spectrum of ethynyl radical (1991)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 1035-1040 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100156a004
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Improved correlation energy functional (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 59 (1996), S. 3-6 
    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: Irregularities in the connection of the high- and low-density forms of the Perdew-Zunger correlation energy functional lead to computational difficulties that are removed by a new parametrization. These parametrizations and a number of other correlation functionals are compared and discussed. © 1996 John Wiley & Sons, Inc.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 5
    Electronic Resource
    Electronic Resource
    Critical study of plane-wave density-functional methods for extended systems (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 235-239 
    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 on simple systems can be used to study the convergence rates of plane-wave expansions in density-functional methods, to confirm their correctness and numerical stability, and to assess their sensitivity to choice of exchange-correlation functionals and pseudopotentials. This initial communication compares three sets of results on a crystal of noninteracting hydrogen atoms: those obtained from a code we developed for the purpose of making such studies; those generated from the CASTEP code (distributed by Molecular Simulations, Inc.); and those from the PLANE_WAVE code (distributed by Biosym Technologies, Inc.). © 1995 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560825
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    Paper (German National Licenses)
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