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

• Authors: M. Molski
• 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

33.15.Mt; 33.20.Vq

Discipline

• 33.15.Mt: Rotation, vibration, and vibration-rotation constants
• 33.20.Vq: Vibration-rotation analysis

• Journal: Acta Physica Polonica A
• Year: 1999
• Volume: 96
• Issue: 6
• Pages: 713-723

Dates

published

1999-12

received

1999-05-11

Contributors

author

M. Molski

• Department of Theoretical Chemistry, Faculty of Chemistry, A. Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland

Identifiers

DOI

10.12693/APhysPolA.96.713