Quantum wave packet calculation of the O(3P) + H2 reaction on the new potential energy surfaces for the two lowest states
β Scribed by Hongsheng Zhai; Peiyu Zhang; Panwang Zhou
- Book ID
- 116380119
- Publisher
- Elsevier
- Year
- 2012
- Tongue
- English
- Weight
- 575 KB
- Volume
- 986
- Category
- Article
- ISSN
- 2210-271X
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In absence of energy barrier, the long-range interactions between reactants should play an important role on the dynamics of the reaction of O Γ° 1 DΓ with H 2 that mainly occurs in the ground state potential energy surface for H 2 O. Quasiclassical and capture studies on a new potential energy surfa
The two lowest potential energy surfaces for C(3p)+ NO(2II) have been investigated. The stationary points were first located using CASSCF gradient calculations and the geometries reoptimized using complete active space second-order perturbation theory. Zero-point corrections have been included in th