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- Title
Quasi-classical trajectory calculation of the Ba + HBr chemical reaction.
- Authors
Wen Wen Xia; Ning Lu; Haiyang Zhong; Li Yao
- Abstract
The results of the reaction between Ba atom and HBr are studied by using the quasi-classical trajectory (QCT) calculation on extended London–Eyring–Polanyi–Sato (LEPS) potential-energy surface (PES). The vibrational distribution, reaction cross section, and rotational alignment of the product BaBr have been calculated. The calculations predict that the reaction cross section decreases, while the translation energy and rotational energy increase with the increasing of collision energy. It has been found that low collision energy favors the abstraction reaction, whereas high collision energy leads to an insertion reaction. The calculated results agree with the experimental data and some relative theoretical results as well.
- Subjects
ATOMS; TRAJECTORY optimization; POTENTIAL energy surfaces; COLLISION integrals; PHYSICAL &; theoretical chemistry; CHEMICAL research
- Publication
Canadian Journal of Chemistry, 2009, Vol 87, Issue 8, p1103
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/V09-067