Accuracy of trajectory calculations and transition state theory for thermal rate constants of atom transfer reactions

Donald G. Truhlar

doi:10.1021/j100464a025

Accuracy of trajectory calculations and transition state theory for thermal rate constants of atom transfer reactions

The Journal of Physical Chemistry ◽

10.1021/j100464a025 ◽

1979 ◽

Vol 83 (1) ◽

pp. 188-199 ◽

Cited By ~ 72

Author(s):

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Transfer Reactions ◽

Atom Transfer ◽

Trajectory Calculations ◽

Thermal Rate Constants ◽

Atom Transfer Reactions

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Accuracy of tunneling corrections to transition state theory for thermal rate constants of atom transfer reactions

The Journal of Physical Chemistry ◽

10.1021/j100464a026 ◽

1979 ◽

Vol 83 (1) ◽

pp. 200-203 ◽

Cited By ~ 70

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Transfer Reactions ◽

Atom Transfer ◽

Thermal Rate Constants ◽

Atom Transfer Reactions

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Correction. Accuracy of Tunneling Corrections to Transition State Theory for Thermal Rate Constants of Atom Transfer Reactions

The Journal of Physical Chemistry ◽

10.1021/j100486a600 ◽

1979 ◽

Vol 83 (23) ◽

pp. 3058-3058 ◽

Cited By ~ 2

Author(s):

Bruce C. Garrett ◽

Donald. Truhlar

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Transfer Reactions ◽

Atom Transfer ◽

Thermal Rate Constants ◽

Atom Transfer Reactions

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Kinetic study of gas-phase reactions with CF2Cl2 and CFCl3. Analysis using the transition state theory (TST) of the chlorine atom transfer reactions by CF3 and CH3 radicals from halomethanes

International Journal of Chemical Kinetics ◽

10.1002/kin.550190705 ◽

1987 ◽

Vol 19 (7) ◽

pp. 627-638 ◽

Cited By ~ 4

Author(s):

R. A. Taccone ◽

O. Salinovich ◽

E. H. Staricco

Keyword(s):

Transition State ◽

Kinetic Study ◽

Gas Phase ◽

Chlorine Atom ◽

Transition State Theory ◽

State Theory ◽

Transfer Reactions ◽

Atom Transfer ◽

Gas Phase Reactions ◽

Atom Transfer Reactions

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Composition of trajectory calculations, transition state theory, quantum mechanical reaction probabilities, and rate constants for the collinear reaction atomic H + Cl2→HCl + Cl

Journal of the American Chemical Society ◽

10.1021/ja00438a001 ◽

1976 ◽

Vol 98 (22) ◽

pp. 6771-6783 ◽

Cited By ~ 28

Author(s):

Donald G. Truhlar ◽

Jean A. Merrick ◽

James W. Duff

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Quantum Mechanical ◽

Trajectory Calculations

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Transition state theory thermal rate constants and RRKM-based branching ratios for the N(2D) + CH4reaction based on multi-sState and multi-referenceAb Initiocalculations of interest for the titan's chemistry

Journal of Computational Chemistry ◽

10.1002/jcc.23054 ◽

2012 ◽

Vol 33 (28) ◽

pp. 2211-2224 ◽

Cited By ~ 6

Author(s):

Chanda-Malis Ouk ◽

Natalia Zvereva-Loëte ◽

Yohann Scribano ◽

Béatrice Bussery-Honvault

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Branching Ratios ◽

State Theory ◽

Thermal Rate Constants

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Microcanonical Transition State Theory Rate Coefficients from Thermal Rate Constants via Inverse Laplace Transformation

The Journal of Physical Chemistry A ◽

10.1021/jp9813443 ◽

1998 ◽

Vol 102 (42) ◽

pp. 8104-8115 ◽

Cited By ~ 1

Author(s):

Prasana K. Venkatesh ◽

Robert W. Carr ◽

Morrel H. Cohen ◽

Anthony M. Dean

Keyword(s):

Transition State ◽

Rate Constants ◽

Laplace Transformation ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients ◽

Inverse Laplace Transformation ◽

Thermal Rate Constants

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Reaction probabilities, resonances, and thermal rate constants for the collinear reactions H + FH and D + FD on a low-barrier surface. Close-coupling and tunneling calculations, variational transition-state theory, and the unified statistical model

The Journal of Physical Chemistry ◽

10.1021/j150625a019 ◽

1981 ◽

Vol 85 (25) ◽

pp. 3806-3817 ◽

Cited By ~ 38

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Roger S. Grev ◽

George C. Schatz ◽

Robert B. Walker

Keyword(s):

Transition State ◽

Statistical Model ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Close Coupling ◽

Thermal Rate Constants ◽

Barrier Surface ◽

Variational Transition State

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ChemInform Abstract: COMPOSITION OF TRAJECTORY CALCULATIONS, TRANSITION STATE THEORY, QUANTUM MECHANICAL REACTION PROBABILITIES, AND RATE CONSTANTS FOR THE COLLINEAR REACTION ATOMIC HYDROGEN + MOLECULAR CHLORINE → HYDROCHLORIC ACID + ATOMIC CHLORINE

Chemischer Informationsdienst ◽

10.1002/chin.197705037 ◽

1977 ◽

Vol 8 (5) ◽

pp. no-no

Author(s):

D. G. TRUHLAR ◽

J. A. MERRICK ◽

J. W. DUFF

Keyword(s):

Hydrochloric Acid ◽

Transition State ◽

Rate Constants ◽

Atomic Hydrogen ◽

Transition State Theory ◽

State Theory ◽

Quantum Mechanical ◽

Molecular Chlorine ◽

Trajectory Calculations ◽

Atomic Chlorine

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Thermal rate constants for R+N2H2→RH+N2H (R=H, OH, NH2) determined from multireference configuration interaction and variational transition state theory calculations

The Journal of Chemical Physics ◽

10.1063/1.471290 ◽

1996 ◽

Vol 104 (16) ◽

pp. 6298-6307 ◽

Cited By ~ 20

Author(s):

Douglas P. Linder ◽

Xiaofeng Duan ◽

Michael Page

Keyword(s):

Transition State ◽

Configuration Interaction ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Thermal Rate Constants ◽

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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