Adiabatic connection for kinetics

Authors
Lynch, BJ Fast, PL Harris, M Truhlar, DG
Citation
Bj. Lynch et al., Adiabatic connection for kinetics, J PHYS CH A, 104(21), 2000, pp. 4811-4815
Citations number
61
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
104
Issue
21
Year of publication
2000
Pages
4811 - 4815
Database
ISI
SICI code
1089-5639(20000601)104:21<4811:ACFK>2.0.ZU;2-U
Abstract
A new hybrid Hartree-Fock-density functional (HF-DF) model called the modif ied Perdew-Wang 1-parameter model for kinetics (MPW1K) is optimized against a database of 20 forward barrier heights, 20 reverse barrier heights, and 20 energies of reaction. The results are compared to other hybrid HF-DF met hods with the 6-31+G(d,p) basis. The new method reduces the mean unsigned e rror in reaction barrier heights by a factor of 2.4 over MPW1PW91 and by a factor of 3 over B3LYP.