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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 101, 2003 - Issue 1-2
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Original Articles

II: PROPERTIES OF DIATOMIC AND TRIATOMIC MOLECULES

A theoretical study of the × 6Σ+, A 6Σ+, and 6Δ states of CrH

Pages 87-91 | Received 02 Nov 2001, Accepted 01 Apr 2002, Published online: 25 Nov 2009
 

Abstract

Results are presented from a theoretical study of the × 6Σ+, A 6Σ+ and 6Δ electronic states of CrH using multiconfiguration second-order perturbation theory in the multi-state formalism (MS-CASPT2). It is shown that the results for the spectroscopic constants and radiative lifetimes for the A state are in agreement with experiment and an earlier multireference configuration interaction study only if the two close lying × and A states are allowed to interact at a level of approximation that includes dynamic correlation.

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