Back to Search
Start Over
Full CI benchmark calculations on CH3.
- Source :
-
Journal of Chemical Physics . 5/15/1987, Vol. 86 Issue 10, p5600. 3p. - Publication Year :
- 1987
-
Abstract
- Full CI calculations have been performed on the CH3 radical. The full CI results are compared to those obtained using CASSCF/multireference CI and coupled-pair functional methods, both at the equilibrium CH distance and at geometries with the three CH bonds extended. In general, the performance of the approximate methods is similar to that observed in calculations on other molecules in which one or two bonds were stretched. [ABSTRACT FROM AUTHOR]
- Subjects :
- *CARBON
*HYDROGEN
*RADICALS (Chemistry)
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 86
- Issue :
- 10
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7667617
- Full Text :
- https://doi.org/10.1063/1.452535