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Citation:
Liu Xin-Guo, Zhang Qing-Gang. Time-dependent Wave Packet Theoretical Study for D＋CH4 Reaction with SVRT Model[J]. Acta Physico-Chimica Sinica,
;2004, 20(05): 468-471.
doi:
10.3866/PKU.WHXB20040505
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The SVRT (semirigid vibrating rotor target) model is applied to study the reaction of D＋CH4 using time-dependent wave packet method based on the PES of Jordan and Gilbert. The total reaction probabilities, cross-sections and rate constants of different initial rovibrational states are calculated. The comparison and discussion are carried out between the calculated results for D＋CH4 and that for H＋CH4.The energy dependence of the calculated reaction probability shows oscillatory structures, similar to those observed in the reactions H＋H2, H＋CH4 etc. We have also studied the influence of internal energy of the reactant molecule (CH4) on the reaction probability. The excitation of the H－CH3 stretching vibration gives significant enhancement of reaction probability and the reaction threshold decreases with the enhancement of the vibrational excitation. And the reaction probability also rises significantly with the enhancement of rotational quantum number j but the reaction threshold has no change.
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