Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system

Jingzhi Pu; José C. Corchado; Donald G. Truhlar

doi:10.1063/1.1398581

Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system

The Journal of Chemical Physics ◽

10.1063/1.1398581 ◽

2001 ◽

Vol 115 (13) ◽

pp. 6266-6267 ◽

Cited By ~ 34

Author(s):

Jingzhi Pu ◽

José C. Corchado ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Atom System ◽

Multidimensional Tunneling ◽

Variational Transition State

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Variational Transition-State Theory Rate Constant Calculations with Multidimensional Tunneling Corrections of the Reaction of Acetone with OH

The Journal of Physical Chemistry A ◽

10.1021/jp021181p ◽

2002 ◽

Vol 106 (48) ◽

pp. 11760-11770 ◽

Cited By ~ 22

Author(s):

Laura Masgrau ◽

Àngels González-Lafont ◽

José M. Lluch

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Multidimensional 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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Thermal rate constant for hydrogen atom + methyl radical .fwdarw. methane recombination. 3. Comparison of experiment and canonical variational transition state theory

Journal of the American Chemical Society ◽

10.1021/ja00244a010 ◽

1987 ◽

Vol 109 (10) ◽

pp. 2916-2922 ◽

Cited By ~ 83

Author(s):

William L. Hase ◽

Sandra L. Mondro ◽

Ronald J. Duchovic ◽

David M. Hirst

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Methyl Radical ◽

Variational Transition State Theory ◽

Thermal Rate Constant ◽

Variational Transition State

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Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH by Triplet Oxygen Atoms

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b10600 ◽

2017 ◽

Vol 121 (8) ◽

pp. 1693-1707 ◽

Cited By ~ 8

Author(s):

Rubén Meana-Pañeda ◽

Xuefei Xu ◽

He Ma ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Direct Dynamics ◽

Multidimensional Tunneling ◽

Variational Transition State ◽

Oxygen Atoms

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Test of variational transition state theory and the least‐action approximation for multidimensional tunneling probabilities against accurate quantal rate constants for a collinear reaction involving tunneling into an excited state

The Journal of Chemical Physics ◽

10.1063/1.449318 ◽

1985 ◽

Vol 83 (5) ◽

pp. 2252-2258 ◽

Cited By ~ 63

Author(s):

Bruce C. Garrett ◽

Najib Abusalbi ◽

Donald J. Kouri ◽

Donald G. Truhlar

Keyword(s):

Excited State ◽

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Least Action ◽

Multidimensional Tunneling ◽

Variational Transition State

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Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent

The Journal of Chemical Physics ◽

10.1063/1.1409953 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8460-8480 ◽

Cited By ~ 42

Author(s):

Robin P. McRae ◽

Gregory K. Schenter ◽

Bruce C. Garrett ◽

Zoran Svetlicic ◽

Donald G. Truhlar

Keyword(s):

Proton Transfer ◽

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

Polar Solvent ◽

State Theory ◽

Variational Transition State Theory ◽

Theory Evaluation ◽

Variational Transition State

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Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions

International Journal of Quantum Chemistry ◽

10.1002/qua.20205 ◽

2004 ◽

Vol 100 (6) ◽

pp. 1136-1152 ◽

Cited By ~ 89

Author(s):

Donald G. Truhlar ◽

Jiali Gao ◽

Mireia Garcia-Viloca ◽

Cristobal Alhambra ◽

Jose Corchado ◽

...

Keyword(s):

Transition State ◽

Enzyme Kinetics ◽

Condensed Phase ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Condensed Phase Reactions ◽

Multidimensional Tunneling ◽

Variational Transition State

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Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature interval

The Journal of Chemical Physics ◽

10.1063/1.1485063 ◽

2002 ◽

Vol 117 (4) ◽

pp. 1479-1481 ◽

Cited By ~ 52

Author(s):

Jingzhi Pu ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Temperature Interval ◽

Transition State Theory ◽

State Theory ◽

Quantum Mechanical ◽

Variational Transition State Theory ◽

Mechanical Dynamics ◽

Multidimensional Tunneling ◽

Variational Transition State

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Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CH n D 4−n + OH→P (n=0, 4) reactions

Theoretical Chemistry Accounts ◽

10.1007/s00214-002-0357-7 ◽

2002 ◽

Vol 108 (1) ◽

pp. 38-40 ◽

Cited By ~ 8

Author(s):

Laura Masgrau ◽

Àngels González-Lafont ◽

José M. Lluch

Keyword(s):

Transition State ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Multidimensional Tunneling ◽

Variational Transition State

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Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CH n D 4−n + OH-> P (n=0, 4) reactions

Theoretical Chemistry Accounts ◽

10.1007/s00214-002-0386-2 ◽

2002 ◽

Vol 108 (5) ◽

pp. 311-311 ◽

Cited By ~ 1

Author(s):

Laura Masgrau ◽

Àngels González-Lafont ◽

José M. Lluch

Keyword(s):

Transition State ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Multidimensional Tunneling ◽

Variational Transition State

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