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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
Publisher: Ohio State University
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.
Description: $^{a}$Ch. Wenger and J.-P. Champion, J. Quant. Spectrosc. Radiat. Transfer, 59, 471-480 (1998). $^{b}$Ch. Wenger, V. Boudon J.-P. Champion and G. Pierre, J. Quant. Spectrosc. Radiat. Transfer, 66, 1-16 (2000). $^{c}$M. Rey, V. Boudon, M. Lo\""ete and F. Michelot, J. Mol. Spectrosc., 204, 106-119 (2000). $^{d}$M. Rey, V. Boudon and M. Lo\""ete, J. Mol. Struct., in press (2001). $^{e}$M. Rotger, V. Boudon and M. Lo\""ete, J. Mol. Spectrosc., 200, 123-130 (2000). $^{f}$M. Rotger, V. Boudon and M. Lo\""ete, J. Mol. Spectrosc., 200, 131-137 (2000).
Author Institution: Laboratoire de Physique de l'Universit\'e de Bourgogne
URI: http://hdl.handle.net/1811/20066
Other Identifiers: 2001-MG-12
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