Exploring the accuracy level of new potential energy surfaces for the F + HD reactions: from exact quantum rate constants to the state-to-state reaction dynamics

Dario De Fazio; Josep M. Lucas; Vincenzo Aquilanti; Simonetta Cavalli

doi:10.1039/c0cp02738c

Exploring the accuracy level of new potential energy surfaces for the F + HD reactions: from exact quantum rate constants to the state-to-state reaction dynamics

Physical Chemistry Chemical Physics ◽

10.1039/c0cp02738c ◽

2011 ◽

Vol 13 (18) ◽

pp. 8571 ◽

Cited By ~ 35

Author(s):

Dario De Fazio ◽

Josep M. Lucas ◽

Vincenzo Aquilanti ◽

Simonetta Cavalli

Keyword(s):

Potential Energy ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

The State ◽

Exact Quantum ◽

Accuracy Level ◽

Energy Surfaces

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A comparative study of the reaction dynamics of several potential energy surfaces for O(3P)+H2 → OH+H. II. Collinear exact quantum and quasiclassical reaction probabilities

The Journal of Chemical Physics ◽

10.1063/1.443394 ◽

1982 ◽

Vol 76 (7) ◽

pp. 3563-3582 ◽

Cited By ~ 41

Author(s):

Ki Tung Lee ◽

Joel M. Bowman ◽

Albert F. Wagner ◽

George C. Schatz

Keyword(s):

Potential Energy ◽

Comparative Study ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Exact Quantum ◽

Energy Surfaces

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Reaction Dynamics in Polyatomic Molecular Systems: Some Approaches for Constructing Potential Energy Surfaces and Incorporating Quantum Effects in Classical Trajectory Simulations

Molecular Aspects of Biotechnology: Computational Models and Theories ◽

10.1007/978-94-011-2538-3_9 ◽

1992 ◽

pp. 193-235 ◽

Cited By ~ 2

Author(s):

William H. Miller

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Quantum Effects ◽

Classical Trajectory ◽

Molecular Systems ◽

Energy Surfaces ◽

Trajectory Simulations

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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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Potential energy surfaces for polyatomic reaction dynamics

Chemical Reviews ◽

10.1021/cr00077a011 ◽

1987 ◽

Vol 87 (1) ◽

pp. 217-236 ◽

Cited By ~ 146

Author(s):

Donald G. Truhlar ◽

Rozeanne. Steckler ◽

Mark S. Gordon

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

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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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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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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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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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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Thermal rate constants of the N2+O→NO+N reaction using ab initio 3A″ and 3A′ potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.471106 ◽

1996 ◽

Vol 104 (8) ◽

pp. 2825-2833 ◽

Cited By ~ 141

Author(s):

Deepak Bose ◽

Graham V. Candler

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Thermal Rate Constants ◽

Energy Surfaces

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