Development of Novel Density Functionals for Thermochemical Kinetics

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dc.creatorBoese, A. Daniel
dc.creatorMartin, Jan M. L.
dc.date2004-05-31
dc.date.accessioned2026-07-07T05:51:58Z
dc.date.available2026-07-07T05:51:58Z
dc.descriptionA 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.
dc.descriptionJ. Chem. Phys., in press (303431JCP, scheduled for August 15, 2004 issue); supplementary data available at http://theochem.weizmann.ac.il/web/papers/BMK.html
dc.identifierhttps://arxiv.org/abs/physics/0405158
dc.identifierhttp://arxiv.org/abs/physics/0405158
dc.identifierJournal of Chemical Physics 121, 3405-3416 (2004)
dc.identifierdoi:10.1063/1.1774975
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/86177
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titleDevelopment of Novel Density Functionals for Thermochemical Kinetics
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