A full-dimensional potential energy surface and quantum dynamics of inelastic collision process for H2-Hf

作者：Yang, Dongzheng; Huang, Jing; Zuo, Junxiang; Hu, Xixi^*; Xie, Daiqian^*

来源：Journal of Chemical Physics, 2018, 148(18): 184301.

DOI：10.1063/1.5030384

• LOG-DERIVATIVE METHOD
• VIBRATIONAL-RELAXATION
• ROTATIONAL RELAXATION
• HF
• EXCITATION
• HYDROGEN
• RATES
• CH4
• D2
• COEFFICIENTS

A full-dimensional ab initio potential energy surface for the H-2 -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 for para-H-2 and ortho-H-2 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 Bott et al. These dynamics data can be further applied to the numerical simulation of HF chemical lasers. Published by AIP Publishing.

• 出版日期2018-5-14
• 单位南京大学