15min:

V. BOUDON, M. REY, M. ROTGER, M. LOETE, Laboratoire de Physique de l'Uni\-versité de Bourgogne, CNRS UMR 5027, 9 Av. A. Savary, BP 4780, F-21078 DIJON Cedex, FRANCE. E-mail : boudon@jupiter.u-bourgogne.fr.

We present new softwares using the group-theoretical and tensorial methods developed in the Dijon group. They are based on the Spherical Top Data System (STDS) and the Highly-spherical Top Data System (HTDS) previously written for spherical-top molecules in a singlet electronic state. The two types of problems that can be handled with these new programs are~: \beginitemize em The case of spherical-top molecules in a degenerate electronic state. This concerns the rovibronic spectroscopy instead of the rovibrational spectroscopy, for species like ReF₆ or V(CO)₆. A new formalism including electronic operators and rovibronic couplings has been developed^, and implemented in a new version of HTDS. em The case of ``quasi spherical-top'' molecules of C_4v and C_2v symmetry. This concerns symmetric-top molecules deriving from spherical-tops by substitution of one ligand like SF₅Cl (C₄v symmetry) or asymmetric-tops with ligands having close masses like SO₂F₂ (C₂v symmetry). New formalism using the O(3)\supset O_h\supset C_4v^, and O(3)\supset T_d\supset C_2v group chains have been developed and implemented into two new program suites named C_4vTDS and C_2vTDS, respectively. \enditemize These software packages will be available soon for free download.