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Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction : a six-dimensional study

หน่วยงาน Nanyang Technological University, Singapore

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ชื่อเรื่อง : Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction : a six-dimensional study
นักวิจัย : Song, Hongwei , Li, Jun , Jiang, Bin , Yang, Minghui , Lu, Yunpeng , Guo, Hua
คำค้น : DRNTU::Science::Chemistry::Physical chemistry
หน่วยงาน : Nanyang Technological University, Singapore
ผู้ร่วมงาน : -
ปีพิมพ์ : 2557
อ้างอิง : Song, H., Li, J., Jiang, B., Yang, M., Lu, Y., & Guo, H. (2014). Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: A six-dimensional study. The Journal of Chemical Physics, 140(8), 084307-. , 0021-9606 , http://hdl.handle.net/10220/19414 , http://dx.doi.org/10.1063/1.4866426
ที่มา : -
ความเชี่ยวชาญ : -
ความสัมพันธ์ : The Journal of chemical physics
ขอบเขตของเนื้อหา : -
บทคัดย่อ/คำอธิบาย :

The dynamics of the hydrogen abstraction reaction between methane and hydroxyl radical is investigated using an initial state selected time-dependent wave packet method within a six-dimensional model. The ab initio calibrated global potential energy surface of Espinosa-García and Corchado was used. Integral cross sections from several low-lying rotational states of both reactants have been obtained using the centrifugal sudden and J-shifting approximations. On the empirical potential energy surface, the rotational excitation of methane has little effect on the reaction cross section, but excited rotational states of OH inhibit the reactivity slightly. These results are rationalized with the newly proposed sudden vector projection model.

บรรณานุกรม :
Song, Hongwei , Li, Jun , Jiang, Bin , Yang, Minghui , Lu, Yunpeng , Guo, Hua . (2557). Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction : a six-dimensional study.
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Song, Hongwei , Li, Jun , Jiang, Bin , Yang, Minghui , Lu, Yunpeng , Guo, Hua . 2557. "Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction : a six-dimensional study".
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Song, Hongwei , Li, Jun , Jiang, Bin , Yang, Minghui , Lu, Yunpeng , Guo, Hua . "Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction : a six-dimensional study."
    กรุงเทพมหานคร : Nanyang Technological University, Singapore, 2557. Print.
Song, Hongwei , Li, Jun , Jiang, Bin , Yang, Minghui , Lu, Yunpeng , Guo, Hua . Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction : a six-dimensional study. กรุงเทพมหานคร : Nanyang Technological University, Singapore; 2557.