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Improved Parameterization for Combined Isotopomer Analysis of Diatomic Spectra and Its Application to HF and DF

✍ Scribed by Robert J. Le Roy

Publisher: Elsevier Science
Year: 1999
Tongue: English
Weight: 117 KB
Volume: 194
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.1998.7786

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✦ Synopsis

A new way of representing vibration-rotation term values for multiple isotopomers of a given electronic state of a diatomic molecule is presented which resolves problems associated with the way the conventional combined isotopomer expansion represents the atomic mass-dependent JWKB and Born-Oppenheimer breakdown correction terms. Its application to infrared and microwave data for HF and DF yields new Dunham expansion coefficients and Born-Oppenheimer breakdown correction terms for this species. This procedure is implemented in a generally available computer program for fitting to various types of data involving one or several electronic states of multiple isotopomers of a diatomic molecule.

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