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

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)(()). 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 (()).

authors

• Bazzi, Hassan Said

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

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

keywords

• 0307 Theoretical And Computational Chemistry

PubMed Central ID

• 23145892

Digital Object Identifier (DOI)

• 10.1021/jp305409e

start page

• 12123

end page

• 12128

volume

• 116

issue

• 49