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1999 | 96 | 6 | 713-723
Article title

Quantitative Analysis of Vibration-Rotational Spectra of Diatomic Molecules with (v,j)-Dependent Dynamical Reference Conformation. Application to LiH X^{1}Σ^{+}

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Languages of publication
EN
Abstracts
EN
An extension of deformationally self-consistent approach to a quantitative analysis of adiabatic and nonadiabatic effects in vibration-rotational spectra of diatomic molecules is presented. We consider vibrational displacements of nuclei in the vicinity of dynamical reference conformation R_{vJ} that depends not only on the rotational quantum number J through the action of centrifugal force, but also on the vibrational v one, through nonadiabatic vibrational effects of high order. The method is applied to LiH X^{1}Σ^{+}; reported wave numbers of transitions are reproduced with σ̂=1.090 and F=5.98×10^{14} using 14 independently adjusted parameters and 14 constrained parameters t_{i=0-6}^{Li,H}, representing nonadiabatic rotational effects. The latter have been evaluated from the rotational g-factor and electric dipole moment of LiH, both electronically computed.
Keywords
EN
Publisher

Year
Volume
96
Issue
6
Pages
713-723
Physical description
Dates
published
1999-12
received
1999-05-11
Contributors
author
  • Department of Theoretical Chemistry, Faculty of Chemistry, A. Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland
References
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Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv96z603kz
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