Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory

Kinetic Isotope ◽

Hydrogen Radical

ChemInform Abstract: Variational Transition State Theory Methods for Calculating Reaction Rate Constants in Gas and Condensed Phases

ChemInform ◽

10.1002/chin.200021292 ◽

2010 ◽

Vol 31 (21) ◽

pp. no-no

Author(s):

Bruce C. Garrett

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Condensed Phases ◽

Reaction Rate Constants ◽

Secondary Kinetic Isotope Effect on the Photoenolization of TripletO-Methylanthrones. A Microcanonical Transition State Theory Calculation

The Journal of Physical Chemistry A ◽

10.1021/jp0730040 ◽

2007 ◽

Vol 111 (40) ◽

pp. 10090-10097 ◽

Author(s):

Miquel Moreno ◽

José M. Lluch

Keyword(s):

Transition State ◽

Isotope Effect ◽

Transition State Theory ◽

Kinetic Isotope Effect ◽

State Theory ◽

Kinetic Isotope ◽

Theory Calculation

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 ◽

Kinetic Isotope ◽

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 ◽

Kinetic Isotope ◽

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 ◽

Transmission Coefficients ◽

Kinetic Isotope ◽

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 ◽

Kinetic Isotope ◽

Multidimensional Tunneling ◽

Tunnelling and the kinetic isotope effect in CH3+CH4→CH4+CH3: An application of semiclassical transition state theory

Chemical Physics Letters ◽

10.1016/j.cplett.2018.01.002 ◽

2018 ◽

Vol 693 ◽

pp. 88-94 ◽

Cited By ~ 10

Author(s):

Timothy A.H. Burd ◽

Xiao Shan ◽

David C. Clary

Keyword(s):

Transition State ◽

Isotope Effect ◽

Transition State Theory ◽

Kinetic Isotope Effect ◽

State Theory ◽

Kinetic Isotope

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 ◽

Kinetic Isotope ◽

Multidimensional Tunneling ◽

Kinetic isotope effects in the Mu+H2 and Mu+D2 reactions: Accurate quantum calculations for the collinear reactions and variational transition state theory predictions for one and three dimensions

The Journal of Chemical Physics ◽

10.1063/1.442845 ◽

1982 ◽

Vol 76 (10) ◽

pp. 4986-4995 ◽

Cited By ~ 67

Author(s):

D. K. Bondi ◽

D. C. Clary ◽

J. N. L. Connor ◽

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Three Dimensions ◽

Quantum Calculations ◽

Kinetic Isotope ◽

Ab initio variational transition‐state‐theory reaction‐rate calculations for the gas‐phase reaction H+HNO→H2+NO

The Journal of Chemical Physics ◽

10.1063/1.463501 ◽

1992 ◽

Vol 97 (10) ◽

pp. 7287-7296 ◽

Cited By ~ 49

Author(s):

Maribel R. Soto ◽

Michael Page

Keyword(s):

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Phase Reaction ◽

Gas Phase Reaction ◽