A theoretical study on the microcanonical rate constants of unimolecular reactions - Calculation of rate constants regarding to the effect of curvature and the selection of rotation states

Zong He Li; Van Wang; Shao Wen Zhang; Wen Lin Feng; Ruo Zhuang Liu

A theoretical study on the microcanonical rate constants of unimolecular reactions - Calculation of rate constants regarding to the effect of curvature and the selection of rotation states

Zong He Li
, Van Wang
, Shao Wen Zhang
, Wen Lin Feng
, Ruo Zhuang Liu

Beijing Normal University

Research output: Contribution to journal › Article › peer-review

Abstract

The curvature correction factor A is introduced into the tunneling probability expression derived by W. H. Miller. Then the modification for the microcanonical unimolecular rate constant formula is obtained. The application of the formula to the unimolecular hydrogen transfer reaction of chemical equations presented indicates that the rate constants have a significant enhancement in the tunneling region when the factor A is involved, but the selection of rotation states has little effect on the reaction rate.

Original language	English
Pages (from-to)	x27-1107
Journal	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume	17
Issue number	7
Publication status	Published - 1996
Externally published	Yes

Keywords

Curvature
Microcanonical ensemble
Selection of rotation state
Unimolecular rate constant

Cite this

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title = "A theoretical study on the microcanonical rate constants of unimolecular reactions - Calculation of rate constants regarding to the effect of curvature and the selection of rotation states",

abstract = "The curvature correction factor A is introduced into the tunneling probability expression derived by W. H. Miller. Then the modification for the microcanonical unimolecular rate constant formula is obtained. The application of the formula to the unimolecular hydrogen transfer reaction of chemical equations presented indicates that the rate constants have a significant enhancement in the tunneling region when the factor A is involved, but the selection of rotation states has little effect on the reaction rate.",

keywords = "Curvature, Microcanonical ensemble, Selection of rotation state, Unimolecular rate constant",

author = "Li, \{Zong He\} and Van Wang and Zhang, \{Shao Wen\} and Feng, \{Wen Lin\} and Liu, \{Ruo Zhuang\}",

year = "1996",

language = "English",

volume = "17",

pages = "x27--1107",

journal = "Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities",

issn = "0251-0790",

publisher = "Higher Education Press Limited Company",

number = "7",

}

A theoretical study on the microcanonical rate constants of unimolecular reactions - Calculation of rate constants regarding to the effect of curvature and the selection of rotation states. / Li, Zong He; Wang, Van; Zhang, Shao Wen et al.
In: Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, Vol. 17, No. 7, 1996, p. x27-1107.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - A theoretical study on the microcanonical rate constants of unimolecular reactions - Calculation of rate constants regarding to the effect of curvature and the selection of rotation states

AU - Li, Zong He

AU - Wang, Van

AU - Zhang, Shao Wen

AU - Feng, Wen Lin

AU - Liu, Ruo Zhuang

PY - 1996

Y1 - 1996

N2 - The curvature correction factor A is introduced into the tunneling probability expression derived by W. H. Miller. Then the modification for the microcanonical unimolecular rate constant formula is obtained. The application of the formula to the unimolecular hydrogen transfer reaction of chemical equations presented indicates that the rate constants have a significant enhancement in the tunneling region when the factor A is involved, but the selection of rotation states has little effect on the reaction rate.

AB - The curvature correction factor A is introduced into the tunneling probability expression derived by W. H. Miller. Then the modification for the microcanonical unimolecular rate constant formula is obtained. The application of the formula to the unimolecular hydrogen transfer reaction of chemical equations presented indicates that the rate constants have a significant enhancement in the tunneling region when the factor A is involved, but the selection of rotation states has little effect on the reaction rate.

KW - Curvature

KW - Microcanonical ensemble

KW - Selection of rotation state

KW - Unimolecular rate constant

UR - https://www.scopus.com/pages/publications/2842583509

M3 - Article

AN - SCOPUS:2842583509

SN - 0251-0790

VL - 17

SP - x27-1107

JO - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

JF - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

IS - 7

ER -

A theoretical study on the microcanonical rate constants of unimolecular reactions - Calculation of rate constants regarding to the effect of curvature and the selection of rotation states

Abstract

Keywords

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