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Extensive theoretical studies on the low-lying electronic states of indium monochloride cation, InCl+

✍ Scribed by Wenli Zou; Wenjian Liu

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
145 KB
Volume
26
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The global potential energy curves for the 14 low‐lying doublet and quartet Λ‐S states of InCl^+^ are calculated at the scalar relativistic MR‐CISD+Q (multireference configuration interaction with single and double excitations, and Davidson's correction) level of theory. Spin‐orbit coupling is accounted for via the state interaction approach with the full Breit–Pauli Hamiltonian, which leads to 30 Ω states. The computed spectroscopic constants of nine bound Λ‐S states and 17 bound Ω states are in good agreement with the available experimental data. The transition dipole moments and Franck–Condon factors of selected transitions are also calculated, from which the corresponding radiative lifetimes are derived. © 2004 Wiley Periodicals, Inc. J Comput Chem 26: 106–113, 2005

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