Computational chemistry of polyatomic reaction kinetics and dynamics: The quest for an accurate CH5 potential energy surface

Titus V. Albu; Joaquín Espinosa-García; Donald G. Truhlar

doi:10.1021/cr078026x

Computational chemistry of polyatomic reaction kinetics and dynamics: The quest for an accurate CH₅ potential energy surface

Titus V. Albu, Joaquín Espinosa-García, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Review article › peer-review

58 Scopus citations

Abstract

An important distinction between explicit and interpolated surfaces have been reviewed focusing on the transformations occurring in the lower range of energies, the abstraction reaction and the inversion exchange reaction. The H+CH₄ reaction and its isotopic variants have represented a target against which to test kinetics and dynamics theories and potential energy surface (PES) for polyatomic reactions. The review outlined the general description of the CH₅ surface and describes possible reaction mechanisms, presents available experimental data for reactive system and methods of constructing potential energy surfaces, investigates PES with a special focus the methods for the CH₅ system, and presents results of various theoretical investigations. As a conclusion, the quest for an accurate CH₅ PES is achieving success due to similarity in features of accurate PES.

Original language	English (US)
Pages (from-to)	5101-5132
Number of pages	32
Journal	Chemical Reviews
Volume	107
Issue number	11
DOIs	https://doi.org/10.1021/cr078026x
State	Published - Nov 2007

Bibliographical note

Funding Information:
The authors are grateful to Honghe Tobacco Co., Ltd for providing encouragement, the graceful environment for research and develop the system. The work was supported by Special

Publisher link

10.1021/cr078026x

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title = "Computational chemistry of polyatomic reaction kinetics and dynamics: The quest for an accurate CH5 potential energy surface",

abstract = "An important distinction between explicit and interpolated surfaces have been reviewed focusing on the transformations occurring in the lower range of energies, the abstraction reaction and the inversion exchange reaction. The H+CH4 reaction and its isotopic variants have represented a target against which to test kinetics and dynamics theories and potential energy surface (PES) for polyatomic reactions. The review outlined the general description of the CH5 surface and describes possible reaction mechanisms, presents available experimental data for reactive system and methods of constructing potential energy surfaces, investigates PES with a special focus the methods for the CH5 system, and presents results of various theoretical investigations. As a conclusion, the quest for an accurate CH5 PES is achieving success due to similarity in features of accurate PES.",

author = "Albu, {Titus V.} and Joaqu{\'i}n Espinosa-Garc{\'i}a and Truhlar, {Donald G.}",

note = "Funding Information: The authors are grateful to Honghe Tobacco Co., Ltd for providing encouragement, the graceful environment for research and develop the system. The work was supported by Special",

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T1 - Computational chemistry of polyatomic reaction kinetics and dynamics

T2 - The quest for an accurate CH5 potential energy surface

AU - Albu, Titus V.

AU - Espinosa-García, Joaquín

AU - Truhlar, Donald G.

N1 - Funding Information: The authors are grateful to Honghe Tobacco Co., Ltd for providing encouragement, the graceful environment for research and develop the system. The work was supported by Special

PY - 2007/11

Y1 - 2007/11

N2 - An important distinction between explicit and interpolated surfaces have been reviewed focusing on the transformations occurring in the lower range of energies, the abstraction reaction and the inversion exchange reaction. The H+CH4 reaction and its isotopic variants have represented a target against which to test kinetics and dynamics theories and potential energy surface (PES) for polyatomic reactions. The review outlined the general description of the CH5 surface and describes possible reaction mechanisms, presents available experimental data for reactive system and methods of constructing potential energy surfaces, investigates PES with a special focus the methods for the CH5 system, and presents results of various theoretical investigations. As a conclusion, the quest for an accurate CH5 PES is achieving success due to similarity in features of accurate PES.

AB - An important distinction between explicit and interpolated surfaces have been reviewed focusing on the transformations occurring in the lower range of energies, the abstraction reaction and the inversion exchange reaction. The H+CH4 reaction and its isotopic variants have represented a target against which to test kinetics and dynamics theories and potential energy surface (PES) for polyatomic reactions. The review outlined the general description of the CH5 surface and describes possible reaction mechanisms, presents available experimental data for reactive system and methods of constructing potential energy surfaces, investigates PES with a special focus the methods for the CH5 system, and presents results of various theoretical investigations. As a conclusion, the quest for an accurate CH5 PES is achieving success due to similarity in features of accurate PES.

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