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  • Density functional theory  (1)
  • Old quantum theory  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Use of the chemical potential to improve energies from approximate wave functions (1991)
    Springer
    Theoretical chemistry accounts 78 (1991), S. 281-285 
    Details
    ISSN: 1432-2234
    Keywords: Chemical potential ; Density functional theory ; Hardness ; Local energy ; Variance
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary An equation derived from density functional theory is used to improve energies calculated from approximate wave functions. The examples used are perturbed particle in a box and harmonic oscillators. The equation depends on the constancy of the chemical potential in these systems. The results are quite promising.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01112851
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The hydrogen molecule ion in the old quantum theory (1983)
    Springer
    Theoretical chemistry accounts 64 (1983), S. 127-136 
    Details
    ISSN: 1432-2234
    Keywords: Old quantum theory ; Bohr-Sommerfeld theory ; Quantum condition
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The ground state of the H 2 + molecule is studied using the equations of classical mechanics and the Einstein quantum condition, J ζ+J μ = h, where J ζ and J μ are the action integrals over a complete cycle of the elliptic coordinates. Strong bonding is found, but the quantitative results are good only for R〈0.05 and R〉4a 0. The greatest error comes at R eq and results from the coalesence of two classically allowed regions where the electron can exist.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00550327
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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