THE EFFECT OF VIBRATIONAL EXCITATION OF THE REACTION O(3P)+HCl → OH plus Cl FOR THE 3A" ELECTRONIC STATES

被引：2

作者：

Liu, Huirong ^{[1
]}

Liu, Xinguo ^{[1
]}

Zhu, Tong ^{[1
]}

Sun, Haizhu ^{[1
]}

Zhang, Qinggang ^{[1
]}

机构：

[1] Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China

来源：

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY | 2010年 / 9卷 / 06期

基金：

中国国家自然科学基金;

关键词：

Stereodynamics; quasi-classical trajectory method; polarization-dependent differential cross-section; PRODUCT ROTATIONAL POLARIZATION; POTENTIAL-ENERGY SURFACE; ABSTRACTION REACTION; KINETICS; HCL; STEREODYNAMICS; MECHANISM; ALIGNMENT; DYNAMICS; DISPOSAL;

D O I：

10.1142/S0219633610006183

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Using the quasi-classical trajectory (QCT) method, this paper has explored the product rotational polarization for the reaction O(P-3) + HCl -> OH + Cl on the (3)A '' potential energy surface constructed by Ramachandran B et al. (Ramachandran B et al., J. Chem. Phys. 119: 9590, 2003). The distributions of product polarization P(theta(r)), P(phi(r)) and the generalized polarization-dependent differential cross-sections (2 pi/sigma)(d sigma(00)/d omega(t)) and (2 pi/sigma)(d sigma(22)+/d omega(t)) have been calculated. The results indicate that the vibrational excitation of HCl has a considerable influence on the distribution of the k-j' correlation and the k - k' - j' correlation.

引用

页码：1033 / 1042

页数：10

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