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A rate constant expression for charge transfer through fluctuating bridges
A rate constant expression for charge transfer reactions mediated by flexible bridges is presented as a series of terms of decreasing importance. The leading term corresponds to the static limit obtai...

Møller–Plesset perturbation theory for vibrational wave functions

J. Chem. Phys. 119, 5773 (2003); doi:10.1063/1.1601593

Issue Date: 22 September 2003

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Ove Christiansen
Department of Chemistry, University of Århus, DK-8000 Århus C, Denmark
The vibrational self-consistent field wave function is considered as the zeroth order state in a vibrational Møller–Plesset (VMP) perturbation theory. A method for calculating the contributions to arbitrary order is described and implemented. The theoretical background for understanding and analyzing the behavior of convergent and divergent VMP expansions is discussed briefly. Examples of convergent and divergent vibrational Møller–Plesset perturbation series are given and analyzed for two-mode model systems and for a formaldehyde quartic force field. It is found that direct use of high order VMP is problematic for calculation of anharmonic vibrational energies. ©2003 American Institute of Physics.
History: Received 27 May 2003; accepted 25 June 2003
Permalink: http://link.aip.org/link/?JCPSA6/119/5773/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Md
    Perturbation theory (atoms and molecules)
  • 33.15.Mt
    Molecular rotation, vibration, and vibration-rotation constants
  • YEAR: 2003

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ISSN:
0021-9606 (print)   1089-7690 (online)
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