Ab initio calculations of A? and A? states of nitrosyl cyanide
- 1 January 1981
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 77 (2) , 321-328
- https://doi.org/10.1039/f29817700321
Abstract
Single-Configuration RHF (Restricted–Hartree–Fock) calculations have been made with a double-zeta basis of several low-lying states of ONCN of both A′ and A″ symmetry and for five of these the optimum geometry has been determined. However, to obtain approximate agreement with observed spectra and a compatible ordering of states, multiple-configuration calculations of the lowest 1A′, 3A″ and 1A″ states have been made by the Generalized Valence Bond (GVB) method.Keywords
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