Reference potential approach to the energy eigenvalue problem of a rotating diatomic molecule

Analytical–numerical method is described, which enables to accurately solve the energy eigenvalue problem of a rotating oscillator. A two-stage analytical–numerical method is described, which enables to accurately solve the energy eigenvalue problem of a rotating oscillator. First, using a simple an...

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Bibliographic Details
Published in:Chemical physics letters 2008-09, Vol.462 (4), p.337-343
Main Authors: Selg, Matti, Belous, Vladislav
Format: Article
Language:English
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Summary:Analytical–numerical method is described, which enables to accurately solve the energy eigenvalue problem of a rotating oscillator. A two-stage analytical–numerical method is described, which enables to accurately solve the energy eigenvalue problem of a rotating oscillator. First, using a simple analytic algorithm, one constructs reliable Morse approximants to all rotational–vibrational states of the given effective potential. Thereafter, the Schrödinger equation is transformed into an equivalent pair of coupled first-order differential equations (Gordon equations), which are solved numerically. Integration step h = 0.05 Å is sufficient to ensure at least 6-digit accuracy for all energy levels of the examined model potential for H 2 molecule.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2008.07.090