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The dissociation of HNO. I. Potential energy surfaces for the X[sup 1] A', A[sup 1] A', and...
- Source :
- Journal of Chemical Physics; 11/1/1997, Vol. 107 Issue 17, p6603, 13p, 4 Charts, 22 Graphs
- Publication Year :
- 1997
-
Abstract
- Investigates the calculation of three-dimensional potential energy surfaces for states of HNO at the multireference configuration interaction (MRCI) level of ab initio theory. Calculation of energy points; Obtaining energies between grid points; Well depths; HNO potential energy surface; Vibrational term values and rotational constants for HNO and DNO.
- Subjects :
- POTENTIAL energy surfaces
PHYSICAL & theoretical chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 107
- Issue :
- 17
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 4358860
- Full Text :
- https://doi.org/10.1063/1.475163