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A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach

✍ Scribed by Angeli, Celestino; Borini, Stefano; Cestari, Mirko; Cimiraglia, Renzo

Book ID: 111671859
Publisher: American Institute of Physics
Year: 2004
Tongue: English
Weight: 340 KB
Volume: 121
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.1778711

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## Abstract The CASPT2 potential energy curves (PECs) for O‐loss dissociation from the X^2^Π, A^2^Π, B^2^Σ^+^, C^2^Σ^+^, 1^4^Σ^−^, 1^2^Σ^−^, and 1^4^Π states of the OCS^+^ ion were calculated. The PEC calculations indicate that X^2^Π, 1^4^Σ^−^, 1^2^Σ^−^, and 1^4^Π correlate with CS^+^(X^2^Σ^+^) + O