Critical tests of variational transition state theory and semiclassical tunneling methods for hydrogen and deuterium atom transfer reactions and use of the semiclassical calculations to interpret the overbarrier and tunneling dynamics

Bruce C. Garrett; Donald G. Truhlar

doi:10.1021/j100178a025

Critical tests of variational transition state theory and semiclassical tunneling methods for hydrogen and deuterium atom transfer reactions and use of the semiclassical calculations to interpret the overbarrier and tunneling dynamics

The Journal of Physical Chemistry ◽

10.1021/j100178a025 ◽

1991 ◽

Vol 95 (25) ◽

pp. 10374-10379 ◽

Cited By ~ 30

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Transition State Theory ◽

Deuterium Atom ◽

State Theory ◽

Transfer Reactions ◽

Atom Transfer ◽

Variational Transition State Theory ◽

Tunneling Dynamics ◽

Semiclassical Tunneling ◽

Variational Transition State

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Variational transition state theory. Primary kinetic isotope effects for atom transfer reactions

Journal of the American Chemical Society ◽

10.1021/ja00528a008 ◽

1980 ◽

Vol 102 (8) ◽

pp. 2559-2570 ◽

Cited By ~ 43

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Transfer Reactions ◽

Atom Transfer ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Variational Transition State

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ChemInform Abstract: VARIATIONAL TRANSITION STATE THEORY. PRIMARY KINETIC ISOTOPE EFFECTS FOR ATOM TRANSFER REACTIONS

Chemischer Informationsdienst ◽

10.1002/chin.198029123 ◽

1980 ◽

Vol 11 (29) ◽

Author(s):

B. C. GARRETT ◽

D. G. TRUHLAR

Keyword(s):

Transition State ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Transfer Reactions ◽

Atom Transfer ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Variational Transition State

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Variational Transition State Theory in the Treatment of Hydrogen Transfer Reactions

Hydrogen-Transfer Reactions ◽

10.1002/9783527611546.ch27 ◽

2007 ◽

pp. 833-874 ◽

Cited By ~ 2

Author(s):

Donald G. Truhlar ◽

Bruce C. Garrett

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Transfer ◽

State Theory ◽

Transfer Reactions ◽

Variational Transition State Theory ◽

Variational Transition State ◽

Hydrogen Transfer Reactions

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Variational transition state theory for electron transfer reactions in solution

The Journal of Chemical Physics ◽

10.1063/1.472743 ◽

1996 ◽

Vol 105 (20) ◽

pp. 9093-9103 ◽

Cited By ~ 9

Author(s):

Ilan Benjamin ◽

Eli Pollak

Keyword(s):

Electron Transfer ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Transfer Reactions ◽

Variational Transition State Theory ◽

Electron Transfer Reactions ◽

Variational Transition State

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ChemInform Abstract: Variational Transition State Theory in the Treatment of Hydrogen Transfer Reactions

ChemInform ◽

10.1002/chin.200829275 ◽

2008 ◽

Vol 39 (29) ◽

Author(s):

Donald G. Truhlar ◽

Bruce C. Garrett

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Transfer ◽

State Theory ◽

Transfer Reactions ◽

Variational Transition State Theory ◽

Variational Transition State ◽

Hydrogen Transfer Reactions

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Interpolated variational transition-state theory and semiclassical tunneling calculations of the rate constant of the reaction hydroxyl + ethane at 200-3000 K

The Journal of Physical Chemistry ◽

10.1021/j100054a023 ◽

1994 ◽

Vol 98 (3) ◽

pp. 875-886 ◽

Cited By ~ 46

Author(s):

Vasilios S. Melissas ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Semiclassical Tunneling ◽

Variational Transition State

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Determination of the Bottleneck Regions of Potential Energy Surfaces for Atom Transfer Reactions by Variational Transition State Theory

Potential Energy Surfaces and Dynamics Calculations ◽

10.1007/978-1-4757-1735-8_24 ◽

1981 ◽

pp. 587-637 ◽

Cited By ~ 15

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Roger S. Grev

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Transfer Reactions ◽

Variational Transition State Theory ◽

Energy Surfaces ◽

Variational Transition State

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A directab initiodynamics approach for calculating thermal rate constants using variational transition state theory and multidimensional semiclassical tunneling methods. An application to the CH4+H↔CH3+H2reaction

The Journal of Chemical Physics ◽

10.1063/1.466795 ◽

1994 ◽

Vol 100 (11) ◽

pp. 8014-8025 ◽

Cited By ~ 58

Author(s):

Thanh N. Truong

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Thermal Rate Constants ◽

Semiclassical Tunneling ◽

Variational Transition State

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Theoretical study of an isotope effect on rate constants for the CH3+H2→CH4+H and CD3+H2→CD3H+H reactions using variational transition state theory and the multidimensional semiclassical tunneling method

The Journal of Chemical Physics ◽

10.1063/1.479025 ◽

1999 ◽

Vol 110 (22) ◽

pp. 10830-10842 ◽

Cited By ~ 11

Author(s):

Yuzuru Kurosaki ◽

Toshiyuki Takayanagi

Keyword(s):

Transition State ◽

Isotope Effect ◽

Rate Constants ◽

Transition State Theory ◽

Theoretical Study ◽

State Theory ◽

Variational Transition State Theory ◽

Tunneling Method ◽

Semiclassical Tunneling ◽

Variational Transition State

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Anharmonic Semiclassical Variational Transition-State Theory Rate Constant Model for H Atom Association with Different Sites on the Diamond {111} Surface†

The Journal of Physical Chemistry A ◽

10.1021/jp003826w ◽

2001 ◽

Vol 105 (11) ◽

pp. 2453-2457 ◽

Cited By ~ 1

Author(s):

Kihyung Song ◽

William L. Hase

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

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