MISC

2001年6月

Evaluation of expansion coefficients from optimal fitting parameters for the analysis of spectra of diatomic molecules and an application to LiH

JOURNAL OF MOLECULAR SPECTROSCOPY
  • H Uehara
  • ,
  • JF Ogilvie

207
2
開始ページ
143
終了ページ
152
記述言語
英語
掲載種別
DOI
10.1006/jmsp.2001.8333
出版者・発行元
ACADEMIC PRESS INC

To evaluate individual expansion coefficients composing fitting parameters of the Bom-Oppenheimer corrections to Dunham's coefficients Y-ij that have been given analytically with the Delta (B) and Delta (omega) formalism, we examined the consistency of analytic expressions for those corrections with Watson's assertion of the experimental inseparability of nonadiabatic corrections Q(a,b)(r) for a molecule AB. Derived analytic expressions in terms of optimal fitting parameters for the corrections are essential to evaluate individual expansion coefficients. These expressions also reveal redundancies between empirical correction parameters Delta (ij). A method of evaluating nonadiabatic vibrational corrections Q(a,b)(r) and adiabatic corrections S-a,S-b(r) separately consistent with Watson's assertion of inseparability is presented and is applied to an analysis of spectral data of LiH. Functions Q(a,b) and S-a,S-b for LiH are thus successfully evaluated; S-H,S-Li(r) values agree well with those predicted simply by wobble-stretch theory. Experimental values for optimal fitting parameters r(1q)(H), and r(2q)(H) are nearly equal to those of r(1q)(Li) and r(2q)(Li), respectively, in agreement with a theoretical relation r(iq)(a) = r(jq)(b). (C) 2001 Academic Press.

リンク情報
DOI
https://doi.org/10.1006/jmsp.2001.8333
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000169539700003&DestApp=WOS_CPL
ID情報
  • DOI : 10.1006/jmsp.2001.8333
  • ISSN : 0022-2852
  • Web of Science ID : WOS:000169539700003

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