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On the Ground Electronic States of TiF and TiCl

✍ Scribed by Alexander I. Boldyrev; Jack Simons

Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
130 KB
Volume
188
Category
Article
ISSN
0022-2852

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✦ Synopsis

The low-lying electronic states of TiF and TiCl have been studied using high level ab initio techniques. Both are found to have two low-lying excited electronic states, 4 S 0 (0.080 eV (TiF) and 0.236 eV (TiCl)) and 2 D (0.266 eV (TiF) and 0.348 eV (TiCl)), and 4 F ground states at the highest CCSD(T)/6-311//G(2d,2 f ) level of theory. Our theoretical predictions of 4 F ground electronic states for TiF and TiCl support recent experimental findings by Ram and Bernath, and our calculated bond lengths and vibrational frequencies are in reasonable agreement with their experimental data.

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