Benchmark rate constants by the hyperquantization algorithm. The F+H2 reaction for various potential energy surfaces: features of the entrance channel and of the transition state, and low temperature reactivity

Vincenzo Aquilanti; Simonetta Cavalli; Dario De Fazio; Alessandro Volpi; Antonio Aguilar; Josep Maria Lucas

doi:10.1016/j.chemphys.2004.03.027

Benchmark rate constants by the hyperquantization algorithm. The F+H2 reaction for various potential energy surfaces: features of the entrance channel and of the transition state, and low temperature reactivity

Chemical Physics ◽

10.1016/j.chemphys.2004.03.027 ◽

2005 ◽

Vol 308 (3) ◽

pp. 237-253 ◽

Cited By ~ 55

Author(s):

Vincenzo Aquilanti ◽

Simonetta Cavalli ◽

Dario De Fazio ◽

Alessandro Volpi ◽

Antonio Aguilar ◽

...

Keyword(s):

Low Temperature ◽

Potential Energy ◽

Transition State ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Entrance Channel ◽

Energy Surfaces

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Ab Initio/Transition-State Theory Study of the Reactions of Ċ5H9 Species of Relevance to 1,3-Pentadiene, Part I: Potential Energy Surfaces, Thermochemistry, and High-Pressure Limiting Rate Constants

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b06628 ◽

2019 ◽

Vol 123 (42) ◽

pp. 9019-9052 ◽

Cited By ~ 8

Author(s):

Yanjin Sun ◽

Chong-Wen Zhou ◽

Kieran P. Somers ◽

Henry J. Curran

Keyword(s):

High Pressure ◽

Potential Energy ◽

Transition State ◽

Ab Initio ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Energy Surfaces

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Theoretical rate constants for the OH+CO→H+CO2 reaction using variational transition state theory on analytical potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.1513467 ◽

2002 ◽

Vol 117 (19) ◽

pp. 8736-8744 ◽

Cited By ~ 27

Author(s):

Rosendo Valero ◽

Geert-Jan Kroes

Keyword(s):

Potential Energy ◽

Transition State ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Analytical Potential ◽

Energy Surfaces ◽

Variational Transition State

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Determination of Transition State Structures on Potential Energy Surfaces

The Transition State ◽

10.1201/9780367810573-2 ◽

2019 ◽

pp. 29-44

Author(s):

Nobuaki Koga

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surfaces ◽

Energy Surfaces ◽

Transition State Structures

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Rate Constants and Their Temperature Dependences: A Kinetic Description Using Simple Model Potential-Energy Surfaces

Dynamics of Ion–Molecule Complexes - Advances in Classical Trajectory Methods ◽

10.1016/b978-1-55938-553-4.50011-9 ◽

1994 ◽

pp. 255-293

Author(s):

Michael Henchman

Keyword(s):

Simple Model ◽

Potential Energy ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Model Potential ◽

Kinetic Description ◽

Temperature Dependences ◽

Energy Surfaces

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Exact activation energies and phenomenological description of quantum tunneling for model potential energy surfaces. The F+H2 reaction at low temperature

Chemical Physics ◽

10.1016/j.chemphys.2011.05.016 ◽

2012 ◽

Vol 398 ◽

pp. 186-191 ◽

Cited By ~ 39

Author(s):

V. Aquilanti ◽

K.C. Mundim ◽

S. Cavalli ◽

D. De Fazio ◽

A. Aguilar ◽

...

Keyword(s):

Low Temperature ◽

Potential Energy ◽

Quantum Tunneling ◽

Potential Energy Surfaces ◽

Model Potential ◽

Activation Energies ◽

Phenomenological Description ◽

Energy Surfaces

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Quantum real wave-packet dynamics of the N(S4)+NO(X̃Π2)→N2(X̃Σg+1)+O(P3) reaction on the ground and first excited triplet potential energy surfaces: Rate constants, cross sections, and product distributions

The Journal of Chemical Physics ◽

10.1063/1.2186643 ◽

2006 ◽

Vol 124 (17) ◽

pp. 174303 ◽

Cited By ~ 22

Author(s):

Pablo Gamallo ◽

R. Sayós ◽

Miguel González ◽

Carlo Petrongolo ◽

Paolo Defazio

Keyword(s):

Potential Energy ◽

Wave Packet ◽

Cross Sections ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Excited Triplet ◽

Wave Packet Dynamics ◽

Product Distributions ◽

Energy Surfaces

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Conformational potential energy surfaces of transition-state analogues of thiamin: comparison of AM1, MNDO and molecular mechanics studies

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)03957-m ◽

1995 ◽

Vol 332 (3) ◽

pp. 291-300

Author(s):

Whanchul Shin ◽

Tae-Sung Yoon ◽

Dong-Gweon Oh

Keyword(s):

Potential Energy ◽

Transition State ◽

Molecular Mechanics ◽

Potential Energy Surfaces ◽

Transition State Analogues ◽

Energy Surfaces

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Cross sections and rate constants for OH + H2 reaction on three different potential energy surfaces for ro-vibrationally excited reagents

The Journal of Chemical Physics ◽

10.1063/1.3660222 ◽

2011 ◽

Vol 135 (19) ◽

pp. 194302 ◽

Cited By ~ 11

Author(s):

Sayak Bhattacharya ◽

Aditya N. Panda ◽

Hans-Dieter Meyer

Keyword(s):

Potential Energy ◽

Cross Sections ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Vibrationally Excited ◽

Energy Surfaces

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On Obtaining Reactive Potential Energy Surfaces from Transition State Photodetachment Spectra. I. Sensitivity Analysis

The Journal of Physical Chemistry A ◽

10.1021/jp992021p ◽

1999 ◽

Vol 103 (47) ◽

pp. 9500-9505 ◽

Cited By ~ 1

Author(s):

Ward H. Thompson

Keyword(s):

Sensitivity Analysis ◽

Potential Energy ◽

Transition State ◽

Potential Energy Surfaces ◽

Reactive Potential ◽

Energy Surfaces

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Dynamics of X+CH4 (X=H,O,Cl) reactions: How reliable is transition state theory for fine-tuning potential energy surfaces?

The Journal of Chemical Physics ◽

10.1063/1.2217953 ◽

2006 ◽

Vol 125 (6) ◽

pp. 064312 ◽

Cited By ~ 34

Author(s):

A. J. C. Varandas ◽

P. J. S. B. Caridade ◽

J. Z. H. Zhang ◽

Q. Cui ◽

K. L. Han

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Fine Tuning ◽

Energy Surfaces

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