Nonadiabatic Calculations of the Dipole Moments of LiH and LiD.
We present very high-accuracy fully nonadiabatic calculated values for the dipole moments for the ground states of LiH and LiD. These results were calculated via numerical differentiation of the energy obtained at different electric field strengths. The values for the energy were obtained from variational optimization with analytical gradients of the wave function expanded in a basis of explicitly correlated floating s-type Gaussian functions. The values obtained for LiH and LiD, 2.3140 and 2.3088 a.u., are nearly identical to those obtained by experiment.
Cafiero
Mauricio
M
Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA.
Adamowicz
Ludwik
L