Natural-Orbital Valence-Shell CI Studies of Diatomic Molecules. I. Potential-Energy Curves and Spectra of Imidogen
- 15 May 1970
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 52 (10) , 5387-5394
- https://doi.org/10.1063/1.1672789
Abstract
A method of CI calculations for ground and excited electronic states using a limited natural-orbital basis is described. Applications to full potential-energy curves for NH in the clamped nuclei approximation yield good splittings and spectral parameters. Two new excited states are predicted to be weakly bound.Keywords
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