Theoretical study with rovibrational and dipole moment calculation of sextet states of the CrCl molecule

The potential energy curves have been investigated for the 13 lowest sextet electronic states in the $ \ ^{ 2{\rm s} + 1} \bigwedge \ ^{(\pm )}$ representation below 53,000 cm −1 of the molecule CrCl via CASSCF and MRCI (single and double excitation with Davidson correction) calculations. The harmonic frequency ω e , the internuclear distance r e, the rotational constant B e , the electronic energy with respect to the ground state T e , and the permanent dipole moment μ have been calculated. By using the canonical functions approach, the eigenvalues E v , the rotational constant B v , and the abscissas of the turning points r min and r max have been calculated for the considered electronic states up to the vibrational level v = 16. Nine electronic states have been studied theoretically here for the first time. The comparison of these values with the theoretical and experimental results available in the literature shows a good agreement. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012