1. A quasiclassical trajectory study for the N(4S)+O2(X3Σg-)→NO(X2Π)+O(3P) atmospheric reaction based on a new ground potential energy surface
- Author
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He, Jianfeng, Liu, Shixing, Liu, Xueshen, and Ding, Peizhu
- Subjects
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POTENTIAL energy surfaces , *QUANTUM chemistry , *ELECTRONIC structure , *LOW temperatures - Abstract
Abstract: A quasiclassical trajectory study with the fourth-order explicit symplectic algorithm for the atmospheric reaction has been performed by employing a new analytical fit of ab initio electronic structure calculations for the ground potential energy surface reported by Sayós et al. The effect of the relative translational energy, the vibrational energy and rotational energy of O2 molecule on the reaction probability and the reaction cross-section has been analyzed in details. The microscopic rate constant and the thermal rate constant have also been evaluated at the low translational temperature, and results have been compared with the experimental data and previous theoretical values. It is concluded that the thermal rate constants at the low temperature considered in this work agree well with the recommended experimental data and are very close to the variational transition state theory values carried out by Sayós et al. [Copyright &y& Elsevier]
- Published
- 2005
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