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Citation: Cai Zhengting, Feng Dacheng, Ju Guanzhi. TRANSITION STATE THEORY CALCULATIONS ON SELECTED-STATE REACTION CROSS SECTIONS OF H+O₂(n₀, j₀)→HO+O AND C+H₂(n₀,J0)→CH+H[J]. Acta Physico-Chimica Sinica, ;1987, 3(06): 615-620. doi: 10.3866/PKU.WHXB19870611 shu

TRANSITION STATE THEORY CALCULATIONS ON SELECTED-STATE REACTION CROSS SECTIONS OF H+O₂(n₀, j₀)→HO+O AND C+H₂(n₀,J0)→CH+H

1.
Theoretical Chemistry Laboratory; Shandong University; Jinan

Received Date: 7 July 1986
Available Online: 15 December 1987

In this paper the reaction cross sections of H+O_2(n_0j_o)→HO+O and C+H_2(n_0j_0)→NCH+H systems with long-lived complex on their ab initio potential energy sur- faces were calculated using Marcus′ Microcanonical Transition State Theory. Ef- fects of the properties of potential energy surfaces on the reaction cross sections were discussed. We found that the reaction cross sections of the two systems first increase and then decrease as collision energy increases at given vibrational-rota-tional quantum number (n_0j_0), except n_0=0 and j_0=1; the reaction cross sections of the two reactions are all increased obviously with increase of n_0 at given collision energy and internal rotational state j_0; the variation of the reaction cross sections is complicated with increase of j_0 for H+O_2 system, and monotonous for the C+H_2 system except j_0=1. These calculated results of the reaction H+O_2(n_0j_0)→HO+O are in od argreement with that obtained by Quasiclassical Trajectory Theory and the experimental measurement.
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沈阳化工大学材料科学与工程学院沈阳 110142

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TRANSITION STATE THEORY CALCULATIONS ON SELECTED-STATE REACTION CROSS SECTIONS OF H+O2(n0, j0)→HO+O AND C+H2(n0,J0)→CH+H

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通讯作者: 陈斌, bchen63@163.com

TRANSITION STATE THEORY CALCULATIONS ON SELECTED-STATE REACTION CROSS SECTIONS OF H+O₂(n₀, j₀)→HO+O AND C+H₂(n₀,J0)→CH+H