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Theoretical characterization of the lowest three potential surfaces of HNO. I. The potential for H atom addition to NO.
- Source :
-
Journal of Chemical Physics . 9/1/1989, Vol. 91 Issue 5, p2939. 10p. - Publication Year :
- 1989
-
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 (1A’, 3A‘, and 1A‘). 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *POTENTIAL energy surfaces
*HYDROGEN
*NITRIC oxide
*ATOMS
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 91
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7648288
- Full Text :
- https://doi.org/10.1063/1.456964