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Theoretical investigation of RbCs via two-component spin-orbit pseudopotentials: spectroscopic constants and permanent dipole moment functions.

作者信息

Lim Ivan S, Lee Won Chai, Lee Yoon Sup, Jeung Gwang-Hi

机构信息

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.

出版信息

J Chem Phys. 2006 Jun 21;124(23):234307. doi: 10.1063/1.2204607.

DOI:10.1063/1.2204607
PMID:16821918
Abstract

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.

摘要

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