Full-Dimensional Quantum Reaction Rate Calculations for H + CH4→ H2+ CH3on a Recent Potential Energy Surface†

Gerd Schiffel; Uwe Manthe; Gunnar Nyman

doi:10.1021/jp911880u

Full-Dimensional Quantum Reaction Rate Calculations for H + CH4→ H2+ CH3on a Recent Potential Energy Surface†

The Journal of Physical Chemistry A ◽

10.1021/jp911880u ◽

2010 ◽

Vol 114 (36) ◽

pp. 9617-9622 ◽

Cited By ~ 45

Author(s):

Gerd Schiffel ◽

Uwe Manthe ◽

Gunnar Nyman

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Reaction Rate ◽

Energy Surface ◽

Quantum Reaction

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Accurate potential energy surface and quantum reaction rate calculations for the H+CH4→H2+CH3 reaction

The Journal of Chemical Physics ◽

10.1063/1.2189223 ◽

2006 ◽

Vol 124 (16) ◽

pp. 164307 ◽

Cited By ~ 82

Author(s):

Tao Wu ◽

Hans-Joachim Werner ◽

Uwe Manthe

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Reaction Rate ◽

Energy Surface ◽

Quantum Reaction

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Ab Initio Evaluation of Reaction Rate Constants for Elementary Al Combustion Reactions - Part I: Potential Energy Surface Computation

43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference & Exhibit ◽

10.2514/6.2007-5637 ◽

2007 ◽

Author(s):

Nelson Butuk ◽

Rosemary Berry ◽

Timothy Miller

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Rate Constants ◽

Reaction Rate ◽

Energy Surface ◽

Reaction Rate Constants

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Quantum reaction dynamics of the C(1D) + H2(D2) → CH(D) + H(D) on a new potential energy surface

The Journal of Chemical Physics ◽

10.1063/1.4811844 ◽

2013 ◽

Vol 139 (1) ◽

pp. 014306 ◽

Cited By ~ 20

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Reaction Dynamics ◽

Quantum Reaction

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Accurate quantum reaction probabilities for the collinear H+H2(n≤7) → H2(m≤7)+H chemical reaction using the Liu–Siegbahn–Truhlar–Horowitz potential energy surface

The Journal of Chemical Physics ◽

10.1063/1.448834 ◽

1985 ◽

Vol 82 (9) ◽

pp. 4383-4384 ◽

Cited By ~ 27

Author(s):

D. K. Bondi ◽

J. N. L. Connor

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Chemical Reaction ◽

Energy Surface ◽

Quantum Reaction

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Quantum reaction dynamics of O(3P)+HCl on a new ab initio potential energy surface

The Journal of Chemical Physics ◽

10.1063/1.481917 ◽

2000 ◽

Vol 113 (3) ◽

pp. 1018-1026 ◽

Cited By ~ 27

Author(s):

Katsuyuki Nobusada ◽

Hiroki Nakamura ◽

Yongjing Lin ◽

B. Ramachandran

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Reaction Dynamics ◽

Quantum Reaction

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A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4→H2+CH3 reaction

The Journal of Chemical Physics ◽

10.1063/1.1577328 ◽

2003 ◽

Vol 119 (1) ◽

pp. 14-23 ◽

Cited By ~ 43

Author(s):

Tao Wu ◽

Uwe Manthe

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Reaction Rate ◽

Energy Surface ◽

Construction Scheme ◽

Surface Construction

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Proton tunneling in a two-dimensional potential energy surface with a non-linear system–bath interaction: Thermal suppression of reaction rate

The Journal of Chemical Physics ◽

10.1063/5.0010580 ◽

2020 ◽

Vol 152 (21) ◽

pp. 214114 ◽

Cited By ~ 1

Author(s):

Jiaji Zhang ◽

Raffaele Borrelli ◽

Yoshitaka Tanimura

Keyword(s):

Linear System ◽

Potential Energy ◽

Potential Energy Surface ◽

Reaction Rate ◽

Energy Surface ◽

Two Dimensional ◽

Proton Tunneling ◽

Non Linear ◽

Non Linear System

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Quantum reaction dynamics of C(1D) + HD → CH(CD) + D(H) on the ground state potential energy surface

International Journal of Quantum Chemistry ◽

10.1002/qua.25431 ◽

2017 ◽

Vol 117 (21) ◽

pp. e25431 ◽

Cited By ~ 5

Author(s):

Zhao-Peng Sun ◽

Wen-Kai Zhao ◽

Chuan-Lu Yang

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ground State ◽

Energy Surface ◽

Reaction Dynamics ◽

State Potential ◽

Quantum Reaction

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An accurate, global, ab initio potential energy surface for the H + 3 molecule

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10.1080/002689700162540 ◽

2000 ◽

Vol 98 (5) ◽

pp. 261-273 ◽

Cited By ~ 10

Author(s):

Oleg L. Polyansky, Rita Prosmiti, Wim Kl

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface

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HIGH-ACCURATE INTERMOLECULAR POTENTIAL ENERGY SURFACE OF HCN−H2 COMPLEX WITH INTRAMOLECULAR VIBRATIONAL MODE OF HCN INCLUDED

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.wa08 ◽

2016 ◽

Author(s):

Yu Zhai ◽

Hui Li

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Vibrational Mode ◽

Intermolecular Potential

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