Ab initio study of the lowest-lying electronic states of LuCl molecules. Academic Article uri icon


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

published proceedings

  • J Phys Chem A

author list (cited authors)

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

citation count

  • 9

complete list of authors

  • Hamade, Y||Bazzi, H||Sidawi, J||Taher, F||Monteil, Y

publication date

  • December 2012