Affiliation:
1. School of Physics, Shandong University, Jinan 250100, China.
Abstract
O(1D) + HCl(v = 0; j = 0) → ClO + H and its isotope exchange reaction O(1D) + DCl(v = 0; j = 0) → ClO + D are studied in the collision energy range 14.0–20.0 kcal/mol based on the potential energy surface 1[Formula: see text] state. Reaction probabilities, integral cross sections, the two angular distribution functions (concerning the initial/final velocity vector, and the product rotational momentum vector), and the product rotational alignment parameters are calculated as a function of the collision energy for the two reactions. The four generalized polarization dependent differential cross sections are presented to manifest the polarization characters. Also, the effect of the collision energy and the kinetic isotope effect are studied.
Publisher
Canadian Science Publishing
Subject
Organic Chemistry,General Chemistry,Catalysis
Reference41 articles.
1. Misenheimer, D. C.; Battye, R. E.; Clowers, M. R.; Werner, A. S. Hydrogen Chloride and Hydrogen Fluoride Emission Factors for the NAPAP (National Acid Precipitation Assessment Program) Emission Inventory; Project Summary. U.S. Environmental Protection Agency, Research Triangle Park, NC, 1985.
2. A new potential energy surface for the ground electronic state of the LiH2 system, and dynamics studies on the H(2S) + LiH(X1Σ+) → Li(2S) + H2(X1Σg+) reaction
3. Ab initio SCF and CI calculations for ground and low-lying valence and Rydberg excited states of HOCl and HClO in linear and bent nuclear conformations
4. Anabinitiostudy of the O(1D)+HCl reaction
5. An accurateab initioHOCl potential energy surface, vibrational and rotational calculations, and comparison with experiment