Theoretical studies on the intrinsic reaction coordinate of the reaction HCO+HNO2→HCHO+NO2

Xianyong Pang; Van Wang; Yong Ping Yang; Wen Lin Feng; Shao Wen Zhang

Theoretical studies on the intrinsic reaction coordinate of the reaction HCO+HNO₂→HCHO+NO₂

Xianyong Pang^*, Van Wang, Yong Ping Yang, Wen Lin Feng, Shao Wen Zhang

^*Corresponding author for this work

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

Abstract

The geometries of the reactants, the transition states(TS) and the products for the reaction HCO + HNO₂→ HCHO + NO₂ have been optimized by using the energy gradient approach at UHF/6-31G level, and the energies were corrected at the MF2/6-31G level. The calculated barrier(48.15KJ-mol^-1) for the reaction is in reasonable agreement with the experimental data(28,84±2.51KJ·mol^-1). The Intrinsic Reaction Coordinate (IRC) for the reaction is traced by using Morokuma's magnitude method. The variations of the geometries and the potentials for the reaction system are elucidated.along the IRC.

Original language	English
Pages (from-to)	157-158
Number of pages	2
Journal	Chinese Chemical Letters
Volume	7
Issue number	2
Publication status	Published - 1996
Externally published	Yes

Cite this

Pang, X., Wang, V., Yang, Y. P., Feng, W. L., & Zhang, S. W. (1996). Theoretical studies on the intrinsic reaction coordinate of the reaction HCO+HNO₂→HCHO+NO₂. Chinese Chemical Letters, 7(2), 157-158.

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title = "Theoretical studies on the intrinsic reaction coordinate of the reaction HCO+HNO2→HCHO+NO2",

abstract = "The geometries of the reactants, the transition states(TS) and the products for the reaction HCO + HNO2→ HCHO + NO2 have been optimized by using the energy gradient approach at UHF/6-31G level, and the energies were corrected at the MF2/6-31G level. The calculated barrier(48.15KJ-mol-1) for the reaction is in reasonable agreement with the experimental data(28,84±2.51KJ·mol-1). The Intrinsic Reaction Coordinate (IRC) for the reaction is traced by using Morokuma's magnitude method. The variations of the geometries and the potentials for the reaction system are elucidated.along the IRC.",

author = "Xianyong Pang and Van Wang and Yang, {Yong Ping} and Feng, {Wen Lin} and Zhang, {Shao Wen}",

year = "1996",

language = "English",

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pages = "157--158",

journal = "Chinese Chemical Letters",

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T1 - Theoretical studies on the intrinsic reaction coordinate of the reaction HCO+HNO2→HCHO+NO2

AU - Pang, Xianyong

AU - Wang, Van

AU - Yang, Yong Ping

AU - Feng, Wen Lin

AU - Zhang, Shao Wen

PY - 1996

Y1 - 1996

N2 - The geometries of the reactants, the transition states(TS) and the products for the reaction HCO + HNO2→ HCHO + NO2 have been optimized by using the energy gradient approach at UHF/6-31G level, and the energies were corrected at the MF2/6-31G level. The calculated barrier(48.15KJ-mol-1) for the reaction is in reasonable agreement with the experimental data(28,84±2.51KJ·mol-1). The Intrinsic Reaction Coordinate (IRC) for the reaction is traced by using Morokuma's magnitude method. The variations of the geometries and the potentials for the reaction system are elucidated.along the IRC.

AB - The geometries of the reactants, the transition states(TS) and the products for the reaction HCO + HNO2→ HCHO + NO2 have been optimized by using the energy gradient approach at UHF/6-31G level, and the energies were corrected at the MF2/6-31G level. The calculated barrier(48.15KJ-mol-1) for the reaction is in reasonable agreement with the experimental data(28,84±2.51KJ·mol-1). The Intrinsic Reaction Coordinate (IRC) for the reaction is traced by using Morokuma's magnitude method. The variations of the geometries and the potentials for the reaction system are elucidated.along the IRC.

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M3 - Article

AN - SCOPUS:3142535376

SN - 1001-8417

VL - 7

SP - 157

EP - 158

JO - Chinese Chemical Letters

JF - Chinese Chemical Letters

IS - 2

ER -

Theoretical studies on the intrinsic reaction coordinate of the reaction HCO+HNO₂→HCHO+NO₂

Abstract

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