Theoretical characterization of the lowest three potential surfaces of HNO. I. The potential for H atom addition to NO

1 September 1989

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 91 (5) , 2939-2948
https://doi.org/10.1063/1.456964

Abstract

The results of complete active space SCF/multireference contracted CI(CASSCF/CCI) calculations with large atomic natural orbital (ANO) basis sets are presented for the H + NO region of the lowest three potential surfaces of HNO (1 A’, 3 A‘, and 1 A‘). The calculations focus on the minimum energy path for H atom addition to the N end of NO and on the equilibrium geometry region of HNO and HON.

Keywords

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