# EXTENSION OF THE STDS/HTDS SOFTWARE TO ROVIBRONIC SPECTROSCOPY AND TO LOWER SYMMETRY PROBLEMS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/20066

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 Title: EXTENSION OF THE STDS/HTDS SOFTWARE TO ROVIBRONIC SPECTROSCOPY AND TO LOWER SYMMETRY PROBLEMS Creators: Boudon, V.; Rey, M.; Rotger, M.; Loete, M. Issue Date: 2001 Abstract: 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 $(STDS)^{a}$ and the Highly-spherical Top Data System $(HTDS)^{b}$ 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: $\bullet$ The case of spherical-top molecules in a degenerate electronic state. This concerns the rovibronic spectroscopy instead of the rovibrational spectroscopy, for species like $ReF_{6}$ or $V(CO)_{6}$. A new formalism including electronic operators and rovibronic couplings has been $developed^{c,d}$ and implemented in a new version of HTDS. $\bullet$ 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 $SF_{5}Cl$ ($C_{4}v$ symmetry) or asymmetric-tops with ligands having close masses like $SO_{2}F_{2}$ ($C_{2}v$ symmetry). New formalism using the ${O(3) \supset O_{h} \supset C_{4v}}^{e,f}$ and $O(3) \supset T_{d} \supset C_{2v}$ group chains have been developed and implemented into two new program suites named $C_{4v}$ TDS and $C_{2v}$ TDS, respectively. These software packages will be available soon for free download. URI: http://hdl.handle.net/1811/20066 Other Identifiers: 2001-MG-12