Quasi-classical Trajectory Study of Reaction O （^3P）＋HCl （v =2; j=1,6,9） →OH＋Cl

• Published in: Chinese physics letters Vol. 27; no. 3; pp. 116 - 119
• Main Author: 朱通 扈国栋 张庆刚
• Format: Journal Article
• Language: English
• Published: 2010
• Subjects: amp; 经典轨迹; 计算结果
• ISSN: 0256-307X; 1741-3540

The reaction O（^3P）＋HCl （v=2; j= 1,6,9） → OH＋Cl is theoretically studied with a quasi-classical trajectory method （QCT） on the benchmark potential energy surface of the ground 3A＇＇ state [J. Chem. Phys. 119（2003）9550]. The QCT-calculated state-resolved rotational distributions are in good agreement with the experimental results. The rotational polarization of the product OH molecule becomes weaker as the initial HCl rotation is excited. The calculated results can be explained from the large mass factor cos2 β of the title reaction, the van der Waals well in the potential energy surface and the secondary encounters in the exit channel.