Ab Initio Study of the Lowest-Lying Electronic States of LuCl Molecules

作者：Hamade Y; Bazzi H; Sidawi J; Taher F^*; Monteil Y

来源：Journal of Physical Chemistry A, 2012, 116(49): 12123-12128.

DOI：10.1021/jp305409e

By using the CASSCF/MRCI methods, the theoretical electronic structure of the LuCl molecule has been investigated. These methods have been performed for 20 singlet and triplet electronic states in the representation (2s+1)Lambda((+/-)). Calculated potential energy curves (PECs) are also displayed. Spectroscopic constants including the harmonic vibrational wavenumber omega(e) (cm(-1)), the relative electronic energy T-e (cm(-1)) referred to the ground state, and the equilibrium internuclear distance R-e (angstrom) have been predicted for all of the singlet and triplet electronic states situated below 43 000 cm(-1). Spin-orbit effects have also been taken into consideration and calculated for the lowest-lying electronic states in the representation Omega((+/-)).

• 出版日期2012-12-13