Theoretical investigation of RbCs via two-component spin-orbit pseudopotentials: spectroscopic constants and permanent dipole moment functions.
Potential energy curves for the 28 lowest LambdaSigma states and 49 Omega states of RbCs are obtained from large-scale multireference configuration interaction calculations using both spin-averaged and two-component spin-orbit energy-consistent effective core potentials. Spectroscopic properties of all states are compared across available data in literature to date. Variations of the permanent dipole moments on the internuclear separation (R) for the (1)Sigma(+), (3)Sigma(+), (1)Pi, and (3)Pi states are evaluated over a wide range of R. The most important effects of the spin-orbit interaction on the dipole moment distribution are discussed.
Lim
Ivan S
IS
Quantum and Computational Chemistry Lab, Department of Chemistry, Korea Advanced Institute of Science and Technology, 373-1 Guseong-dong, Yuseong-gu, Daejoen 305-701, Korea.
Lee
Won Chai
WC
Lee
Yoon Sup
YS
Jeung
Gwang-Hi
GH