TY - JOUR
T1 - First principles quantum dynamics study reveals subtle resonance in polyatomic reaction
T2 - The case of F + CH4 → HF + CH3
AU - Chu, Tianshu
AU - Zhang, Xin
AU - Ju, Liping
AU - Yao, Li
AU - Han, Ke Li
AU - Wang, Mingliang
AU - Zhang, John Z.H.
N1 - Funding Information:
We thank Prof. Kopin Liu and Prof. Aron Kuppermann for stimulating and insightful discussions on reaction resonance of F + CH 4 system. This work was supported by NSFC (20373071, 20333050) and NKBRSF (1999075302).
PY - 2006/6/24
Y1 - 2006/6/24
N2 - First principles quantum dynamics calculation has been carried out to investigate a recently observed resonance feature in the F + CH4 reaction by molecular beam experiment [W.C. Shiu, J.J. Lin, K.P. Liu, Phys. Rev. Lett., 92 (2004) 103201]. The generalized semi-rigid vibrating rotor target (GSVRT) method is employed to perform the quantum dynamics calculation on new ab initio potential energy surfaces (PES) constructed from the extensive high level ab initio calculations. A resonance near the reaction threshold energy is observed in both the calculated microscopic reaction probabilities and integral cross-sections on the ZYH2 PES. The calculated resonance on the ZYH2 PES is in good agreement with the experimental observation. This resonance feature is highly quantum mechanical and sensitive to the accuracy of ab initio energies.
AB - First principles quantum dynamics calculation has been carried out to investigate a recently observed resonance feature in the F + CH4 reaction by molecular beam experiment [W.C. Shiu, J.J. Lin, K.P. Liu, Phys. Rev. Lett., 92 (2004) 103201]. The generalized semi-rigid vibrating rotor target (GSVRT) method is employed to perform the quantum dynamics calculation on new ab initio potential energy surfaces (PES) constructed from the extensive high level ab initio calculations. A resonance near the reaction threshold energy is observed in both the calculated microscopic reaction probabilities and integral cross-sections on the ZYH2 PES. The calculated resonance on the ZYH2 PES is in good agreement with the experimental observation. This resonance feature is highly quantum mechanical and sensitive to the accuracy of ab initio energies.
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U2 - 10.1016/j.cplett.2006.03.101
DO - 10.1016/j.cplett.2006.03.101
M3 - Article
AN - SCOPUS:33744914878
SN - 0009-2614
VL - 424
SP - 243
EP - 246
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -