Application of theab-initioUHF method to the calculation of potential energy surfaces for small free radicals
- 1 March 1973
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 25 (3), 673-694
- https://doi.org/10.1080/00268977300100611
Abstract
An unrestricted Hartree-Fock molecular orbital procedure has been used to compute some properties of the lowest-lying spectroscopic states of NH2, BH2 and CH2 +. Computed bond angles for the 2B1 and 2A1 states of NH2 and BH2 are in good agreement with experimental data; bond lengths are about 6 per cent too great. Among other states for which predictions are made, the 2B2 state of NH2 has novel equilibrium geometry, with a predicted angle of 26·57°. Dissociation products are considered. It is predicted that for the isoelectronic systems CH2 + and BH2 there is a contrast: Other properties, such as isotropic coupling constants, force constants and dipole moments, are also reported.Keywords
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