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Ab Initio Studies of Excited Electronic States for the $CS_{2}$ System

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/18521

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Title: Ab Initio Studies of Excited Electronic States for the $CS_{2}$ System
Creators: Zhang, Q.; Vaccaro, P. H.
Issue Date: 1993
Abstract: Configuration interaction calculations with extensive basis sets have been performed on $CS_{2}$ as a means of unravelling the nature of its excited electronic states. In contrast to conclusions derived from previous spectroscopic measurements, our ab initio results suggest that the bent $V^{1}B_{2}$ state corresponds to the lower component of the Renner-Teller doublet obtained from the $^{1}\Delta_{u}$ state of linear $CS_{2}$. The equilibrium geometries, fundamental vibrational frequencies, and other properties of excited singlet and triplet states for $CS_{2}$ have also been calculated and will be compared with available experimental data.
URI: http://hdl.handle.net/1811/18521
Other Identifiers: 1993-RC-2
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