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Quantum Dynamics of Rotational Energy Transfer Processes for N2-HF and N2-DF Systems
Qiong Liu1, Dongzheng Yang1, Daiqian Xie1
1Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China.
Abstract:
The rate coefficients of rotationally inelastic collision processes for N2-HF as well as N2-DF systems were calculated by applying the recently developed coupled-states approximation including the nearest neighbor Coriolis couplings approach, based on the full-dimensional ab initio intermolecular potential energy surface. It was found that the energy gap law governs these energy transfer processes. For rotational quenching of N2 (j1 = 2-10) by the ground rotational state of HF, j1 = 6 and 5 have the maximum quenching rate for ortho-N2 and para-N2, respectively. Quenching rate coefficients for initially excited HF and DF (j2 = 1) in collisions with N2 were also reported, where N2-DF has a larger quenching rate than N2-HF due to larger density of states of the N2-DF system.
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