articleTop 1% cited
Adiabatic Connection for Kinetics
The Journal of Physical Chemistry A · 2000 · Vol. 104(21) · pp. 4811–4815
Benjamin J. Lynch✉(University of Minnesota)Patton L. Fast(University of Minnesota)Maegan Harris(University of Minnesota)Donald G. Truhlar(University of Minnesota)
Abstract
A new hybrid Hartree−Fock−density functional (HF-DF) model called the modified 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 methods with the 6-31+G(d,p) basis. The new method reduces the mean unsigned error in reaction barrier heights by a factor of 2.4 over MPW1PW91 and by a factor of 3 over B3LYP.
Advanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesCatalytic Processes in Materials ScienceAdiabatic processConnection (principal bundle)Basis (linear algebra)KineticsChemistryFrequency factorThermodynamicsActivation barrierStatistical physicsDensity functional theory
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