1. A full-dimensional potential energy surface and quantum dynamics of inelastic collision process for H2–HF.
- Author
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Yang, Dongzheng, Huang, Jing, Zuo, Junxiang, Hu, Xixi, and Xie, Daiqian
- Subjects
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QUANTUM theory , *CHEMICAL lasers , *POTENTIAL energy , *CHEMICAL potential , *DYNAMICS - Abstract
A full-dimensional
ab initio potential energy surface for the H2–HF van der Waals complex was constructed by employing the coupled-cluster singles and doubles with noniterative inclusion of connected triples with augmented correlation-consistent polarised valence quadruple-zeta basis set plus bond functions. Using the improved coupled-states approximation including the nearest neighbor Coriolis couplings, we calculated the state-to-state scattering dynamics for pure rotational and ro-vibrational energy transfer processes. For pure rotational energy transfer, our results showed a different dynamical behavior forpara -H2 andortho -H2 in collision with hydrogen fluoride (HF), which is consistent with the previous study. Interestingly, some strong resonant peaks were presented in the cross sections for ro-vibrational energy transfer. In addition, the calculated vibrational-resolved rate constant is in agreement with the experimental results reported by Bottet al. These dynamics data can be further applied to the numerical simulation of HF chemical lasers. [ABSTRACT FROM AUTHOR]- Published
- 2018
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