Recalibration of Two Earlier Potential Energy Surfaces for the CH4+ H → CH3+ H2Reaction. Application of Variational Transition-State Theory and Analysis of the Kinetic Isotope Effects Using Rectilinear and Curvilinear Coordinates

J. Espinosa-García; J. C. Corchado

doi:10.1021/jp961608q

Recalibration of Two Earlier Potential Energy Surfaces for the CH4+ H → CH3+ H2Reaction. Application of Variational Transition-State Theory and Analysis of the Kinetic Isotope Effects Using Rectilinear and Curvilinear Coordinates

The Journal of Physical Chemistry ◽

10.1021/jp961608q ◽

1996 ◽

Vol 100 (41) ◽

pp. 16561-16567 ◽

Cited By ~ 37

Author(s):

J. Espinosa-García ◽

J. C. Corchado

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Curvilinear Coordinates ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Energy Surfaces

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Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.448851 ◽

1985 ◽

Vol 82 (9) ◽

pp. 4102-4119 ◽

Cited By ~ 36

Author(s):

Susan C. Tucker ◽

Donald G. Truhlar ◽

Bruce C. Garrett ◽

Alan D. Isaacson

Keyword(s):

Potential Energy Surfaces ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Information Theoretic ◽

Least Action ◽

Kinetic Isotope ◽

Energy Surfaces

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Analytical potential energy surface for the NH3+H↔NH2+H2 reaction: Application of variational transition-state theory and analysis of the equilibrium constants and kinetic isotope effects using curvilinear and rectilinear coordinates

The Journal of Chemical Physics ◽

10.1063/1.473119 ◽

1997 ◽

Vol 106 (10) ◽

pp. 4013-4021 ◽

Cited By ~ 64

Author(s):

J. C. Corchado ◽

J. Espinosa-Garcı́a

Keyword(s):

Potential Energy ◽

Transition State Theory ◽

Energy Surface ◽

Isotope Effects ◽

Equilibrium Constants ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Analytical Potential

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A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations

The Journal of Chemical Physics ◽

10.1063/1.453349 ◽

1987 ◽

Vol 87 (12) ◽

pp. 7036-7049 ◽

Cited By ~ 87

Author(s):

Tomi Joseph ◽

Rozeanne Steckler ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Rate Constants ◽

Transition State Theory ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Semiclassical Tunneling

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Analytical potential energy surface for the CH4+Cl→CH3+ClH reaction: Application of the variational transition state theory and analysis of the kinetic isotope effects

The Journal of Chemical Physics ◽

10.1063/1.472219 ◽

1996 ◽

Vol 105 (9) ◽

pp. 3517-3523 ◽

Cited By ~ 44

Author(s):

J. Espinosa‐García ◽

J. C. Corchado

Keyword(s):

Potential Energy ◽

Transition State ◽

Transition State Theory ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Analytical Potential

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Kinetic Isotope Effects Continued: Variational Transition State Theory and Tunneling

Isotope Effects ◽

10.1007/978-90-481-2265-3_6 ◽

2009 ◽

pp. 181-202 ◽

Cited By ~ 1

Author(s):

Max Wolfsberg ◽

W. Alexander Van Hook ◽

Piotr Paneth

Keyword(s):

Transition State ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Variational Transition State

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Variational transition state theory rate constants and H/D kinetic isotope effects for CH 3 + CH 3 OCOH reactions

Journal of Computational Chemistry ◽

10.1002/jcc.26092 ◽

2019 ◽

Vol 41 (3) ◽

pp. 231-239 ◽

Cited By ~ 1

Author(s):

Edson F. V. Carvalho ◽

Guilherme D. Vicentini ◽

Tiago Vinicius Alves ◽

Orlando Roberto‐Neto

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Variational Transition State

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Variational transition state theory and vibrationally adiabatic transmission coefficients for kinetic isotope effects in the Cl–H–H reaction system

The Journal of Chemical Physics ◽

10.1063/1.441236 ◽

1981 ◽

Vol 74 (2) ◽

pp. 1029-1043 ◽

Cited By ~ 21

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Alan W. Magnuson

Keyword(s):

Transition State ◽

Transition State Theory ◽

Isotope Effects ◽

Reaction System ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Transmission Coefficients ◽

Kinetic Isotope ◽

Variational Transition State

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Variational Transition-State Theory with Optimized Orientation of the Dividing Surface and Semiclassical Tunneling Calculations for Deuterium and Muonium Kinetic Isotope Effects in the Free Radical Association Reaction H + C2H4→ C2H5

The Journal of Physical Chemistry A ◽

10.1021/jp990970c ◽

1999 ◽

Vol 103 (26) ◽

pp. 5061-5074 ◽

Cited By ~ 32

Author(s):

Jordi Villà ◽

José C. Corchado ◽

Angels González-Lafont ◽

José M. Lluch ◽

Donald G. Truhlar

Keyword(s):

Free Radical ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Association Reaction ◽

Dividing Surface ◽

Semiclassical Tunneling

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The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO–NOH system: Energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions

The Journal of Chemical Physics ◽

10.1063/1.4704895 ◽

2012 ◽

Vol 136 (16) ◽

pp. 164303 ◽

Cited By ~ 25

Author(s):

Uğur Bozkaya ◽

Justin M. Turney ◽

Yukio Yamaguchi ◽

Henry F. Schaefer

Keyword(s):

Potential Energy ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Energy Surfaces

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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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