Ab Initio Study of the Lowest-Lying Electronic States of LuCl Molecules Academic Article uri icon

abstract

  • 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)Λ((±)). Calculated potential energy curves (PECs) are also displayed. Spectroscopic constants including the harmonic vibrational wavenumber ω(e) (cm(-1)), the relative electronic energy T(e) (cm(-1)) referred to the ground state, and the equilibrium internuclear distance R(e) (Å) 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 Ω((±)).

author list (cited authors)

  • Hamade, Y., Bazzi, H., Sidawi, J., Taher, F., & Monteil, Y.

publication date

  • January 1, 2012 11:11 AM