Quasi-classical trajectory study of the reaction O(3P) plus HCl → OH + Cl and O(3P) plus DCl → OD plus Cl: Vector and scalar properties

被引：3
|
作者：
Zhu, Tong [1 ]
Hu, Guodong [1 ]
Zhang, Qinggang [1 ]
机构：
[1] Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Shandong, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 948卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
Stereodynamics; Quasi-classical trajectory; Isotopic variants; ROTATIONAL ALIGNMENT; REACTION DYNAMICS; ELECTRONIC-STATE; ATOM; ORIENTATION; STEREODYNAMICS; POLARIZATION; SCATTERING; MAGNITUDE;
D O I：
10.1016/j.theochem.2010.02.015
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Quasi-classical trajectory calculations are carried out for the O(P-3) + HCl and its isotopic reactions on the benchmark potential energy surfaces for both (3)A '' and (3)A' electronic states. The results indicate that the reaction probability calculated on the (3)A' PES is much smaller than that on the (3)A '' PES. The product rotational polarization calculated on the (3)A' PES is stronger than that on the (3)A '' PES, implies that the effect of the van der Waals minima has significant influence on the product rotational polarization. There are notable variations in product rotational polarization on the (3)A '' PES when the H atom is substituted by the D atom, and the discrepancy can be attributed to the indirect reactive mechanism and the mass factor of these two reactions. (c) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：36 / 42
页数：7
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