Theoretical study on mechanism and rate constants for HCO+HNO2 → HCHO+NO2

Shaowen Zhang; Wen Lin Feng; Yan Wang; Xian Yong Pang

doi:10.1016/0166-1280(96)04523-X

Theoretical study on mechanism and rate constants for HCO+HNO₂ → HCHO+NO₂

Shaowen Zhang, Wen Lin Feng^*, Yan Wang, Xian Yong Pang

^*Corresponding author for this work

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

3 Citations (Scopus)

Abstract

The mechanism and kinetics for the reaction HCHO+NO₂ → HCHO+NO₂ have been studied theoretically. The transition state and the intrinsic reaction coordinate (IRC) curve of the reaction have been calculated by using the ab initio UHF/6-31G method. The corrected barrier at the UMP2/6-31G+ZPE level is 48.20 kJ mol^-1. By computing microcanonical probability fluxes at the transition state and the tunneling coefficient K(T) through the Eckart barrier, the calculated values of the thermal rate constants are in good agreement with the experimental results.

Original language	English
Pages (from-to)	215-217
Number of pages	3
Journal	Journal of Molecular Structure: THEOCHEM
Volume	365
Issue number	2-3
DOIs	https://doi.org/10.1016/0166-1280(96)04523-X
Publication status	Published - 28 Jun 1996
Externally published	Yes

Keywords

Kinetics
Mechanism
Rate constant
Theoretical study

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10.1016/0166-1280(96)04523-X

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Zhang, S., Feng, W. L., Wang, Y., & Pang, X. Y. (1996). Theoretical study on mechanism and rate constants for HCO+HNO₂ → HCHO+NO₂. Journal of Molecular Structure: THEOCHEM, 365(2-3), 215-217. https://doi.org/10.1016/0166-1280(96)04523-X

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abstract = "The mechanism and kinetics for the reaction HCHO+NO2 → HCHO+NO2 have been studied theoretically. The transition state and the intrinsic reaction coordinate (IRC) curve of the reaction have been calculated by using the ab initio UHF/6-31G method. The corrected barrier at the UMP2/6-31G+ZPE level is 48.20 kJ mol-1. By computing microcanonical probability fluxes at the transition state and the tunneling coefficient K(T) through the Eckart barrier, the calculated values of the thermal rate constants are in good agreement with the experimental results.",

keywords = "Kinetics, Mechanism, Rate constant, Theoretical study",

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AU - Zhang, Shaowen

AU - Feng, Wen Lin

AU - Wang, Yan

AU - Pang, Xian Yong

PY - 1996/6/28

Y1 - 1996/6/28

N2 - The mechanism and kinetics for the reaction HCHO+NO2 → HCHO+NO2 have been studied theoretically. The transition state and the intrinsic reaction coordinate (IRC) curve of the reaction have been calculated by using the ab initio UHF/6-31G method. The corrected barrier at the UMP2/6-31G+ZPE level is 48.20 kJ mol-1. By computing microcanonical probability fluxes at the transition state and the tunneling coefficient K(T) through the Eckart barrier, the calculated values of the thermal rate constants are in good agreement with the experimental results.

AB - The mechanism and kinetics for the reaction HCHO+NO2 → HCHO+NO2 have been studied theoretically. The transition state and the intrinsic reaction coordinate (IRC) curve of the reaction have been calculated by using the ab initio UHF/6-31G method. The corrected barrier at the UMP2/6-31G+ZPE level is 48.20 kJ mol-1. By computing microcanonical probability fluxes at the transition state and the tunneling coefficient K(T) through the Eckart barrier, the calculated values of the thermal rate constants are in good agreement with the experimental results.

KW - Kinetics

KW - Mechanism

KW - Rate constant

KW - Theoretical study

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M3 - Article

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SP - 215

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 2-3

ER -

Theoretical study on mechanism and rate constants for HCO+HNO₂ → HCHO+NO₂

Abstract

Keywords

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