Theoretical electronic structure of the molecule ScBr

摘要

The potential energy curves have been investigated for the 23 lowest electronic states in the 2(s+1) Lambda(+/-) representation of the molecule ScBr via CASSCF and MRCI (single and double excitations with Davidson correction) calculations. Seventeen electronic states have been studied theoretically for the first time. The harmonic frequency omega(e') the internuclear distance r(e') and the electronic energy with respect to the ground state T-e have been calculated. By using the canonical functions approach, the eigenvalues E-upsilon' the rotational constant B-upsilon' and the abscissas of the turning points (R-min, R-max) have been calculated for electronic states up to the vibrational level upsilon = 32. The comparison of these values to the theoretical and experimental results available in the literature shows a good agreement. (C) 2007 Wiley Periodicals, Inc.