VIBRATIONAL DEPENDENCE OF THE DIPOLE-MOMENT AND RADIATIVE TRANSITION-PROBABILITIES IN THE X-1-SIGMA(- A LINEAR-RESPONSE COUPLED-CLUSTER STUDY() STATE OF HF )

Citation
P. Piecuch et al., VIBRATIONAL DEPENDENCE OF THE DIPOLE-MOMENT AND RADIATIVE TRANSITION-PROBABILITIES IN THE X-1-SIGMA(- A LINEAR-RESPONSE COUPLED-CLUSTER STUDY() STATE OF HF ), Molecular physics, 94(1), 1998, pp. 55-64
Citations number
79
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00268976
Volume
94
Issue
1
Year of publication
1998
Pages
55 - 64
Database
ISI
SICI code
0026-8976(1998)94:1<55:VDOTDA>2.0.ZU;2-9
Abstract
The recently developed orthogonally spin-adapted linear-response coupl ed-cluster theory with singly and doubly excited clusters (LRCCSD) has been applied to calculate the dipole moment function of HF. Using an accurate potential energy function derived from spectroscopic data and a dipole moment function obtained in LRCCSD calculations, the effecti ve dipole moment values in individual vibrational states and the corre sponding vibrational transition dipole moments have been determined ov er a wide range of values of vibrational quantum numbers. The calculat ed matrix elements of the dipole moment have been found to be in good agreement with the available experimental and theoretical data, indica ting the suitability of the LRCCSD approach for such calculations.