New semiempirical method of modeling potential energy surfaces for generalized TST and application to the kinetic isotope effects in the Cl–H–H system

Bruce C. Garrett; Donald G. Truhlar; Alan W. Magnuson

doi:10.1063/1.443304

New semiempirical method of modeling potential energy surfaces for generalized TST and application to the kinetic isotope effects in the Cl–H–H system

The Journal of Chemical Physics ◽

10.1063/1.443304 ◽

1982 ◽

Vol 76 (5) ◽

pp. 2321-2331 ◽

Cited By ~ 34

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Alan W. Magnuson

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Isotope Effects ◽

Semiempirical Method ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Energy Surfaces

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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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Kinetic Isotope Effects as a Probe for the Protonolysis Mechanism of Alkylmetal Complexes: VTST/MT Calculations Based on DFT Potential Energy Surfaces

Inorganic Chemistry ◽

10.1021/acs.inorgchem.6b01614 ◽

2016 ◽

Vol 55 (19) ◽

pp. 9822-9829 ◽

Cited By ~ 1

Author(s):

Binh Khanh Mai ◽

Yongho Kim

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Energy Surfaces

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Tests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reaction

The Journal of Chemical Physics ◽

10.1063/1.1518471 ◽

2002 ◽

Vol 117 (23) ◽

pp. 10675-10687 ◽

Cited By ~ 34

Author(s):

Jingzhi Pu ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Reverse Reaction ◽

Kinetic Isotope ◽

Energy Surfaces

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Thermal Homo- and Heterolytic CH Bond Activation of Ethane and Propane by Bare [P4O10].+: Regioselectivities, Kinetic Isotope Effects, and Density Functional Theory Based Potential-Energy Surfaces

Chemistry - A European Journal ◽

10.1002/chem.200901568 ◽

2009 ◽

Vol 15 (42) ◽

pp. 11100-11104 ◽

Cited By ~ 30

Author(s):

Nicolas Dietl ◽

Marianne Engeser ◽

Helmut Schwarz

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Density Functional ◽

Bond Activation ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Functional Theory ◽

Kinetic Isotope ◽

Energy Surfaces

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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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Kinetic isotope effects for the H2+ C2H ↔ C2H2+ H reaction based on the ab initio calculations and a global potential energy surface

International Journal of Chemical Kinetics ◽

10.1002/kin.20482 ◽

2010 ◽

Vol 42 (5) ◽

pp. 289-298 ◽

Cited By ~ 1

Author(s):

Liping Ju ◽

Dongsheng Wang

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH4 → H2O + CH3 on an ab Initio-Based Potential Energy Surface

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b01201 ◽

2018 ◽

Vol 122 (10) ◽

pp. 2645-2652 ◽

Cited By ~ 6

Author(s):

Jun Li ◽

Hua Guo

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Rate Coefficients ◽

Kinetic Isotope

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An Improved Potential Energy Surface for the H2Cl System and Its Use for Calculations of Rate Coefficients and Kinetic Isotope Effects

The Journal of Physical Chemistry ◽

10.1021/jp960781j ◽

1996 ◽

Vol 100 (32) ◽

pp. 13575-13587 ◽

Cited By ~ 68

Author(s):

Thomas C. Allison ◽

Gillian C. Lynch ◽

Donald G. Truhlar ◽

Mark S. Gordon

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Rate Coefficients ◽

Kinetic Isotope

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Comment on “An Improved Potential Energy Surface for the H2Cl System and Its Use for Calculations of Rate Coefficients and Kinetic Isotope Effects” and “Quantum Mechanical Rate Coefficients for the Cl + H2Reaction”

The Journal of Physical Chemistry ◽

10.1021/jp963086k ◽

1996 ◽

Vol 100 (51) ◽

pp. 20172-20172 ◽

Cited By ~ 4

Author(s):

S. S. Kumaran ◽

J. V. Michael

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Rate Coefficients ◽

Quantum Mechanical ◽

Kinetic Isotope

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