A fitting formula for the fall-off curves of unimolecular reactions with tunneling

Peng Zhang; Chung K. Law

A fitting formula for the fall-off curves of unimolecular reactions with tunneling

Peng Zhang, Chung K. Law

Research output: Chapter in book / Conference proceeding › Conference article published in proceeding or book › Academic research › peer-review

Abstract

A fitting formula was recently proposed (Zhang & Law 2009) to approximate the falloff curves of unimolecular reaction rate constants, yielding improved performance as compared with previous formulas in all reactions tested except for the strongly tunneling-affected reaction C2H3 → C2H2+H,. In this work, we first formulated the effects of tunneling on the shape of the falloff curves based on Troe's weak collision model of unimolecular reaction rates. An alternate fitting formula, which includes an additional tunneling-correction parameter, is proposed from the formulation and examined for several tunneling models. The present expression shows improved performance in fitting tunneling-affected reaction rates as compared to previous formulas.

Original language	English
Title of host publication	Fall Meeting of the Eastern States Section of the Combustion Institute 2009
Publisher	Combustion Institute
Pages	116-126
Number of pages	11
ISBN (Electronic)	9781615676682
Publication status	Published - 1 Jan 2009
Externally published	Yes
Event	Fall Meeting of the Eastern States Section of the Combustion Institute 2009 - College Park, United States Duration: 18 Oct 2009 → 21 Oct 2009

Conference

Conference	Fall Meeting of the Eastern States Section of the Combustion Institute 2009
Country/Territory	United States
City	College Park
Period	18/10/09 → 21/10/09

ASJC Scopus subject areas

General Chemical Engineering
Mechanical Engineering
Physical and Theoretical Chemistry

Cite this

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title = "A fitting formula for the fall-off curves of unimolecular reactions with tunneling",

abstract = "A fitting formula was recently proposed (Zhang \& Law 2009) to approximate the falloff curves of unimolecular reaction rate constants, yielding improved performance as compared with previous formulas in all reactions tested except for the strongly tunneling-affected reaction C2H3 → C2H2+H,. In this work, we first formulated the effects of tunneling on the shape of the falloff curves based on Troe's weak collision model of unimolecular reaction rates. An alternate fitting formula, which includes an additional tunneling-correction parameter, is proposed from the formulation and examined for several tunneling models. The present expression shows improved performance in fitting tunneling-affected reaction rates as compared to previous formulas.",

author = "Peng Zhang and Law, \{Chung K.\}",

year = "2009",

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day = "1",

language = "English",

pages = "116--126",

booktitle = "Fall Meeting of the Eastern States Section of the Combustion Institute 2009",

publisher = "Combustion Institute",

note = "Fall Meeting of the Eastern States Section of the Combustion Institute 2009 ; Conference date: 18-10-2009 Through 21-10-2009",

}

A fitting formula for the fall-off curves of unimolecular reactions with tunneling. / Zhang, Peng; Law, Chung K.
Fall Meeting of the Eastern States Section of the Combustion Institute 2009. Combustion Institute, 2009. p. 116-126.

Research output: Chapter in book / Conference proceeding › Conference article published in proceeding or book › Academic research › peer-review

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AU - Zhang, Peng

AU - Law, Chung K.

PY - 2009/1/1

Y1 - 2009/1/1

N2 - A fitting formula was recently proposed (Zhang & Law 2009) to approximate the falloff curves of unimolecular reaction rate constants, yielding improved performance as compared with previous formulas in all reactions tested except for the strongly tunneling-affected reaction C2H3 → C2H2+H,. In this work, we first formulated the effects of tunneling on the shape of the falloff curves based on Troe's weak collision model of unimolecular reaction rates. An alternate fitting formula, which includes an additional tunneling-correction parameter, is proposed from the formulation and examined for several tunneling models. The present expression shows improved performance in fitting tunneling-affected reaction rates as compared to previous formulas.

AB - A fitting formula was recently proposed (Zhang & Law 2009) to approximate the falloff curves of unimolecular reaction rate constants, yielding improved performance as compared with previous formulas in all reactions tested except for the strongly tunneling-affected reaction C2H3 → C2H2+H,. In this work, we first formulated the effects of tunneling on the shape of the falloff curves based on Troe's weak collision model of unimolecular reaction rates. An alternate fitting formula, which includes an additional tunneling-correction parameter, is proposed from the formulation and examined for several tunneling models. The present expression shows improved performance in fitting tunneling-affected reaction rates as compared to previous formulas.

UR - https://www.scopus.com/pages/publications/84946542366

M3 - Conference article published in proceeding or book

SP - 116

EP - 126

BT - Fall Meeting of the Eastern States Section of the Combustion Institute 2009

PB - Combustion Institute

T2 - Fall Meeting of the Eastern States Section of the Combustion Institute 2009

Y2 - 18 October 2009 through 21 October 2009

ER -

A fitting formula for the fall-off curves of unimolecular reactions with tunneling

Abstract

Conference

ASJC Scopus subject areas

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Cite this