Reduced-Dimensionality Semiclassical Transition State Theory: Application to Hydrogen Atom Abstraction and Exchange Reactions of Hydrocarbons

Samuel M. Greene; Xiao Shan; David C. Clary

doi:10.1021/acs.jpca.5b04379

Reduced-Dimensionality Semiclassical Transition State Theory: Application to Hydrogen Atom Abstraction and Exchange Reactions of Hydrocarbons

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b04379 ◽

2015 ◽

Vol 119 (50) ◽

pp. 12015-12027 ◽

Cited By ~ 19

Author(s):

Samuel M. Greene ◽

Xiao Shan ◽

David C. Clary

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Hydrogen Atom Abstraction ◽

Exchange Reactions ◽

Reduced Dimensionality ◽

Theory Application

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Classical Variational Transition State Theory Study of Hydrogen Atom Diffusion Dynamics in Imperfect Xenon Matrices

The Journal of Physical Chemistry A ◽

10.1021/jp962215u ◽

1997 ◽

Vol 101 (3) ◽

pp. 235-242 ◽

Cited By ~ 6

Author(s):

Ran Pan ◽

Lionel M. Raff

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Atom Diffusion ◽

Diffusion Dynamics ◽

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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Transition State Theory without Time-Reversal Symmetry: Chaotic Ionization of the Hydrogen Atom

Physical Review Letters ◽

10.1103/physrevlett.84.610 ◽

2000 ◽

Vol 84 (4) ◽

pp. 610-613 ◽

Cited By ~ 62

Author(s):

Charles Jaffé ◽

D. Farrelly ◽

T. Uzer

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Time Reversal ◽

Transition State Theory ◽

State Theory ◽

Time Reversal Symmetry ◽

Chaotic Ionization

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Comparison of canonical variational transition state theory rate constants for hydrogen atom association with alkyl radicals and with the (111) surface of diamond

The Journal of Physical Chemistry ◽

10.1021/j100147a026 ◽

1993 ◽

Vol 97 (45) ◽

pp. 11706-11711 ◽

Cited By ~ 4

Author(s):

Philippe Barbarat ◽

Cedric Accary ◽

William L. Hase

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Alkyl Radicals ◽

Variational Transition State

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An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions

The Journal of Chemical Physics ◽

10.1063/1.4942161 ◽

2016 ◽

Vol 144 (8) ◽

pp. 084113 ◽

Cited By ~ 16

Author(s):

Samuel M. Greene ◽

Xiao Shan ◽

David C. Clary

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Two Dimensional ◽

Exchange Reactions

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Mechanism of the Gas-Phase HO + H2O → H2O + OH Reaction and Several Associated Isotope Exchange Reactions: A Canonical Variational Transition State Theory Plus Multidimensional Tunneling Calculation

The Journal of Physical Chemistry A ◽

10.1021/jp983749t ◽

1999 ◽

Vol 103 (8) ◽

pp. 1044-1053 ◽

Cited By ~ 23

Author(s):

Laura Masgrau ◽

Angels González-Lafont ◽

José M. Lluch

Keyword(s):

Transition State ◽

Gas Phase ◽

Isotope Exchange ◽

Transition State Theory ◽

State Theory ◽

Exchange Reactions ◽

Variational Transition State Theory ◽

Multidimensional Tunneling ◽

Variational Transition State

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Transition state theory application to H2 gas sensitivity of pristine and Pd doped SnO2 clusters

Karbala International Journal of Modern Science ◽

10.33640/2405-609x.1615 ◽

2020 ◽

Vol 6 (2) ◽

Cited By ~ 2

Author(s):

Mudar Ahmed Abdulsattar

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Gas Sensitivity ◽

Theory Application

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Detailed quantum transition state theory. Application to collinear reactions

10.2172/7208065 ◽

1978 ◽

Author(s):

R.B. Walker

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Quantum Transition ◽

Theory Application

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Generalized transition state theory. Bond energy-bond order method for canonical variational calculations with application to hydrogen atom transfer reactions

Journal of the American Chemical Society ◽

10.1021/ja00510a019 ◽

1979 ◽

Vol 101 (16) ◽

pp. 4534-4548 ◽

Cited By ~ 283

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Bond Energy ◽

Bond Order ◽

Transition State Theory ◽

State Theory ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Order Method ◽

Variational Calculations

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Correlation of Experimental Rate Constants of the Hydrogen Exchange Reactions with a Theoretical H3 Potential Surface, Using Transition‐State Theory

The Journal of Chemical Physics ◽

10.1063/1.1670716 ◽

1968 ◽

Vol 49 (9) ◽

pp. 4048-4056 ◽

Cited By ~ 90

Author(s):

Isaiah Shavitt

Keyword(s):

Transition State ◽

Rate Constants ◽

Hydrogen Exchange ◽

Transition State Theory ◽

Potential Surface ◽

State Theory ◽

Exchange Reactions ◽

Experimental Rate

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