Development of Novel Density Functionals for Thermochemical Kinetics

Details Development of Novel Density Functionals for Thermochemical Kinetics Development of Novel Density Functionals for Thermochemical Kinetics

2004-05-31

arxiv.org/abs/physics/0405158v1

Journal of Chemical Physics 121, 3405-3416 (2004)

Physics

Chemical Physics

J. Chem. Phys., in press (303431JCP, scheduled for August 15, 2004 issue); supplementary data available at http://theochem.w

Scientific paper

10.1063/1.1774975

A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for transition state barriers but, unlike previous attempts at such a functional, this improved accuracy does not come at the expense of equilibrium properties. This makes it a general-purpose functional whose domain of applicability has been extended to transition states, rather than a specialized functional for kinetics. The improvement in BMK rests on the inclusion of the kinetic energy density together with a large value of the exact exchange mixing coefficient. For this functional, the kinetic energy density appears to correct `back' the excess exact exchange mixing for ground-state properties, possibly simulating variable exchange.

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