Back to Search
Start Over
Benchmark calculations of chemical reaction in density functional theory: Comparison of the...
- Source :
-
Journal of Chemical Physics . 9/1/1999, Vol. 111 Issue 9, p4056. 12p. 5 Charts, 10 Graphs. - Publication Year :
- 1999
-
Abstract
- Studies the benchmark calculations of chemical reactions in density functional theory by comparing the accurate Kohn-Sham (KS) solution with generalized gradient approximations for the hydrogen abstraction and symmetrical four-center exchange chemical reactions. Calculation of the KS quantities.
- Subjects :
- *CHEMICAL reactions
*DENSITY functionals
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 111
- Issue :
- 9
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 4212371
- Full Text :
- https://doi.org/10.1063/1.479707