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SCF potential energy curves of CN+. The identify of the ground state

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
59
Issue
3
Identifiers
DOI: 10.1016/0009-2614(78)85019-2

Abstract

Abstract SCF potential curves are reported for 1Σ +, 1Π, 1Δ, 3Σ +, 3Π and 3Σ − states of CN +. A gaussian-lobe basis set is employed. Considering the correlation energy difference, the 3Π- 1Π separation is predicted to be 1.36 ± 0.2 eV. This suggests the 3Π as the ground state, lying 0.33 ± 0.2 eV below the a 1Σ + state.

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