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

Uğur Bozkaya; Justin M. Turney; Yukio Yamaguchi; Henry F. Schaefer

doi:10.1063/1.4704895

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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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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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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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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Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reaction

The Journal of Chemical Physics ◽

10.1063/1.2132276 ◽

2006 ◽

Vol 124 (4) ◽

pp. 044315 ◽

Cited By ~ 34

Author(s):

Arindam Chakraborty ◽

Yan Zhao ◽

Hai Lin ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Molecular Mechanics ◽

Rate Constants ◽

Energy Surface ◽

Isotope Effects ◽

Valence Bond ◽

Kinetic Isotope Effects ◽

Direct Dynamics ◽

Kinetic Isotope

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The SiH4+H→SiH3+H2 reaction: Potential energy surface, rate constants, and kinetic isotope effects

The Journal of Chemical Physics ◽

10.1063/1.476581 ◽

1998 ◽

Vol 109 (2) ◽

pp. 466-473 ◽

Cited By ~ 27

Author(s):

J. Espinosa-Garcı́a ◽

J. Sansón ◽

J. C. Corchado

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Reaction Potential

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Analytical potential energy surface for the GeH4+H→GeH3+H2 reaction: Thermal and vibrational-state selected rate constants and kinetic isotope effects

The Journal of Chemical Physics ◽

10.1063/1.479845 ◽

1999 ◽

Vol 111 (20) ◽

pp. 9330-9336 ◽

Cited By ~ 6

Author(s):

J. Espinosa-Garcı́a

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Vibrational State ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Analytical Potential

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Potential energy surface for the CH3+HBr→CH4+Br hydrogen abstraction reaction: Thermal and state-selected rate constants, and kinetic isotope effects

The Journal of Chemical Physics ◽

10.1063/1.1490917 ◽

2002 ◽

Vol 117 (5) ◽

pp. 2076-2086 ◽

Cited By ~ 9

Author(s):

J. Espinosa-Garcı́a

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Isotope Effects ◽

Hydrogen Abstraction ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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