Ab initio kinetic study on the low-energy paths of the HO + C 2 H 4 reaction

R. S. Zhu; J. Park; Ming-Chang Lin

doi:10.1016/j.cplett.2005.03.133

Ab initio kinetic study on the low-energy paths of the HO + C ₂ H ₄ reaction

R. S. Zhu, J. Park, Ming-Chang Lin^*

^*Corresponding author for this work

Department of Applied Chemistry

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

43 Scopus citations

Abstract

The low-energy paths for the reaction of HO with C ₂ H ₄ have been studied at the PMP2/aug-cc-PVQZ//MP2/cc-PVTZ level of theory. The rate constants for the production of C ₂ H ₄ OH, CH ₂ CHOH + H and C ₂ H ₃ + H ₂ O calculated with variational RRKM theory indicated that below 500 K, the formation of C ₂ H ₄ OH (k ₁ ) via an OH ⋯ π complex with 1.9 kcal/mol binding energy is the major product channel exhibiting a negative-temperature dependence; between 800 and 1000 K, the formation of CH ₂ CHOH + H (k ₂ ) and C ₂ H ₃ + H ₂ O (k ₃ ) becomes competitive; at T > 1000 K, k ₃ becomes dominant. k ₁ was found to be strongly affected by multiple reflections above the well of the OH ⋯ π complex. The predicted results are in close agreement with available experimental data.

Original language	English
Pages (from-to)	25-30
Number of pages	6
Journal	Chemical Physics Letters
Volume	408
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.03.133
State	Published - 7 Jun 2005

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title = "Ab initio kinetic study on the low-energy paths of the HO + C 2 H 4 reaction",

abstract = " The low-energy paths for the reaction of HO with C 2 H 4 have been studied at the PMP2/aug-cc-PVQZ//MP2/cc-PVTZ level of theory. The rate constants for the production of C 2 H 4 OH, CH 2 CHOH + H and C 2 H 3 + H 2 O calculated with variational RRKM theory indicated that below 500 K, the formation of C 2 H 4 OH (k 1 ) via an OH ⋯ π complex with 1.9 kcal/mol binding energy is the major product channel exhibiting a negative-temperature dependence; between 800 and 1000 K, the formation of CH 2 CHOH + H (k 2 ) and C 2 H 3 + H 2 O (k 3 ) becomes competitive; at T > 1000 K, k 3 becomes dominant. k 1 was found to be strongly affected by multiple reflections above the well of the OH ⋯ π complex. The predicted results are in close agreement with available experimental data.",

author = "Zhu, {R. S.} and J. Park and Ming-Chang Lin",

year = "2005",

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doi = "10.1016/j.cplett.2005.03.133",

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T1 - Ab initio kinetic study on the low-energy paths of the HO + C 2 H 4 reaction

AU - Zhu, R. S.

AU - Park, J.

AU - Lin, Ming-Chang

PY - 2005/6/7

Y1 - 2005/6/7

N2 - The low-energy paths for the reaction of HO with C 2 H 4 have been studied at the PMP2/aug-cc-PVQZ//MP2/cc-PVTZ level of theory. The rate constants for the production of C 2 H 4 OH, CH 2 CHOH + H and C 2 H 3 + H 2 O calculated with variational RRKM theory indicated that below 500 K, the formation of C 2 H 4 OH (k 1 ) via an OH ⋯ π complex with 1.9 kcal/mol binding energy is the major product channel exhibiting a negative-temperature dependence; between 800 and 1000 K, the formation of CH 2 CHOH + H (k 2 ) and C 2 H 3 + H 2 O (k 3 ) becomes competitive; at T > 1000 K, k 3 becomes dominant. k 1 was found to be strongly affected by multiple reflections above the well of the OH ⋯ π complex. The predicted results are in close agreement with available experimental data.

AB - The low-energy paths for the reaction of HO with C 2 H 4 have been studied at the PMP2/aug-cc-PVQZ//MP2/cc-PVTZ level of theory. The rate constants for the production of C 2 H 4 OH, CH 2 CHOH + H and C 2 H 3 + H 2 O calculated with variational RRKM theory indicated that below 500 K, the formation of C 2 H 4 OH (k 1 ) via an OH ⋯ π complex with 1.9 kcal/mol binding energy is the major product channel exhibiting a negative-temperature dependence; between 800 and 1000 K, the formation of CH 2 CHOH + H (k 2 ) and C 2 H 3 + H 2 O (k 3 ) becomes competitive; at T > 1000 K, k 3 becomes dominant. k 1 was found to be strongly affected by multiple reflections above the well of the OH ⋯ π complex. The predicted results are in close agreement with available experimental data.

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EP - 30

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

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Ab initio kinetic study on the low-energy paths of the HO + C 2 H 4 reaction

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Ab initio kinetic study on the low-energy paths of the HO + C ₂ H ₄ reaction