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- Title
Quasi-classical trajectory study of the reaction dynamics of calcium ground state and metastable atoms with CH<sub>2</sub>Cl<sub>2</sub>.
- Authors
Ding, Yang; Xia, Wenwen; Song, Liguo; Yao, Li
- Abstract
The dynamics properties of the Ca(1S0,3P) + CH2Cl2 reaction system have been calculated by means of the quasi-classical trajectory method based on the extended London-Eyring-Polanyi-Sato potential energy surface. By the calculations, the vibrational distribution, reaction cross section, rotational alignment, and reaction rate constant are obtained. The peak location of vibrational quantum numbers is at ν = 0 when the collision energy is 2.302 kcal/mol, whether the calcium atom is at the ground state or metastable state. The product vibrational distribution agrees well with the experiment value in Han, K. L.; He, G. Z.; Lou, N. Q. Chem. Phys. Lett. 1991, 178, 528. The cross section thoroughly decreases with the increase of the collision energy. The rotational alignment of the product greatly deviates from -0.5. The reaction rate constant increases with rising temperature.
- Subjects
CALCIUM; DICHLOROMETHANE; POTENTIAL energy surfaces; QUASI-classical trajectory method; GROUND state (Quantum mechanics); QUANTUM mechanics
- Publication
Canadian Journal of Chemistry, 2015, Vol 93, Issue 7, p715
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/cjc-2014-0526