Semiclassical and Quantum Mechanical Calculations of Isotopic Kinetic Branching Ratios for the Reactionof O(3P) with HD

Zeitschrift für Naturforschung A ◽

10.1515/zna-1989-0512 ◽

1989 ◽

Vol 44 (5) ◽

pp. 427-434 ◽

Author(s):

Gillian C. Lynch ◽

Philippe Halvick ◽

Donald G. Truhlar ◽

Bruce C. Garrett ◽

David W. Schwenke ◽

...

Keyword(s):

Transition State Theory ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Branching Ratios ◽

State Theory ◽

Quantum Mechanical ◽

Variational Transition State Theory ◽

Least Action ◽

Kinetic Isotope

Tunneling probabilities for the reactions O + HD → OH + D and O + DH → OD + H have been calculated by semiclassical dynamical methods and compared to accurate quantal calculations for the same potential energy surface. The results are used to test the reliability of variational transition state theory with the least-action semiclassical method for tunneling probabilities for the prediction of intramolecular kinetic isotope effects.

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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 ◽

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 ◽

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 ◽

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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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 ◽

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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Kinetic Isotope Effects Continued: Variational Transition State Theory and Tunneling

Isotope Effects ◽

10.1007/978-90-481-2265-3_6 ◽

2009 ◽

pp. 181-202 ◽

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 ◽

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 ◽

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 ◽

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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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 ◽

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 ◽

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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