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