Variational transition state theory: theoretical framework and recent developments

This article reviews the fundamentals of variational transition state theory (VTST), its recent theoretical development, and some modern applications. The theoretical methods reviewed here include multidimensional quantum mechanical tunneling, multistructural VTST (MS-VTST), multi-path VTST (MP-VTST...

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Published inChemical Society reviews Vol. 46; no. 24; pp. 7548 - 7596
Main Authors Bao, Junwei Lucas, Truhlar, Donald G
Format Journal Article
LanguageEnglish
Published England Royal Society of Chemistry 11.12.2017
Subjects
Chemistry
enzymes
liquids
Multidimensional methods
prediction
Quantum mechanics
Rate constants
Theory
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Summary:This article reviews the fundamentals of variational transition state theory (VTST), its recent theoretical development, and some modern applications. The theoretical methods reviewed here include multidimensional quantum mechanical tunneling, multistructural VTST (MS-VTST), multi-path VTST (MP-VTST), both reaction-path VTST (RP-VTST) and variable reaction coordinate VTST (VRC-VTST), system-specific quantum Rice-Ramsperger-Kassel theory (SS-QRRK) for predicting pressure-dependent rate constants, and VTST in the solid phase, liquid phase, and enzymes. We also provide some perspectives regarding the general applicability of VTST. This article reviews the fundamentals of variational transition state theory (VTST), its recent theoretical development, and some modern applications.
Bibliography:Junwei Lucas Bao joined the Department of Chemistry at the University of Minnesota Twin Cities in 2013, and he is currently pursuing a PhD degree in theoretical chemistry under the supervision of Professor Donald G. Truhlar. Currently, his main research interests include: (1) multi-structural and multi-path variational transition state theory with multidimensional tunneling, theory of pressure-dependent rate constants, torsional anharmonicity, and their applications in combustion and atmospheric chemistry; (2) multi-configuration pair-density functional theory (MC-PDFT), including its separated-pair (SP) version with the correlating-participating-orbital (CPO) scheme, and their applications in modeling transition metal compounds and spin-splittings of divalent radicals.
Don Truhlar is native of Chicago. He received a PhD from Caltech and has been on the Chemistry faculty at the University of Minnesota since 1969, now as Regents Professor. He was honored to receive the ACS Award for Computers in Chemical and Pharmaceutical Research, NAS Award for Scientific Reviewing, ACS Peter Debye Award for Physical Chemistry, WATOC Schrödinger Medal, Dudley Herschbach Award for Collision Dynamics, RSC Chemical Dynamics Award, and APS Earle Plyler Prize for Molecular Spectroscopy and Dynamics. His current research interests center on dynamics and electronic structure, especially photochemistry, transition metal catalysis, and density functional theory.
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USDOE Office of Science (SC)
SC0015997
ISSN:0306-0012
1460-4744
1460-4744
DOI:10.1039/c7cs00602k