Reaction barrier heights from an exact-exchange-based density-functional correlation model

Journal of Chemical Physics

Volumn 123, Issue 11, 2005, Pages

  Dickson, Ross M ^a   Becke, Axel D ^a  

^a QUEEN S UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

HEAVY-ATOM TRANSFER REACTIONS; HYDROGEN TRANSFER REACTIONS; NUCLEOPHILIC SUBSTITUTION; REACTION BARRIER HEIGHTS;

ASSOCIATION REACTIONS; BIT ERROR RATE; ELECTRONS; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION; SUBSTITUTION REACTIONS;

REACTION KINETICS;

EID: 25444475247     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2035587     Document Type: Article

References (11)

1. A. D. Becke, J. Chem. Phys. 119, 2972 (2003).
2. A. D. Becke, J. Chem. Phys. 122, 064101 (2005).
3. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 107, 3898 (2003); the barrier heights and geometries are given in the supplementary materials, available at http://pubs.acs.org; see also http://comp.chem.umn.edu/database/.
4. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 107, 3898 (2003); the barrier heights and geometries are given in the supplementary materials, available at http://pubs.acs.org; see also http://comp.chem.umn.edu/database/.
5. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 107, 3898 (2003); the barrier heights and geometries are given in the supplementary materials, available at http://pubs.acs.org; see also http://comp.chem.umn.edu/database/.
6. Y. Zhao, N. González-García, and D. G. Truhlar, J. Phys. Chem. A 109, 2012 (2005).
7. A. D. Becke, Int. J. Quantum Chem., Quantum Chem. Symp. 23, 599 (1989), and references therein.
8. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
9. Y. Zhao, B. J. Lynch, and D. G. Truhlar, J. Phys. Chem. A 108, 2715 (2004).
10. A. D. Becke and E. R. Johnson, J. Chem. Phys. 0021-9606 10.1063/1.1884601 122, 154104 (2005);
11. E. R. Johnson and A. D. Becke, J. Chem. Phys. 123, 024101 (2005);