標題: A QUASICLASSICAL TRAJECTORY STUDY OF REACTIVE SCATTERING ON AN ANALYTICAL POTENTIAL ENERGY SURFACE FOR GeH(2) SYSTEM
作者: Zhang, Li
Zhu, Chao-Yong
Jiang, Gang
Zhu, Chaoyuan
Zhu, Z. H.
應用化學系分子科學碩博班
Institute of Molecular science
公開日期: 1-Apr-2011
摘要: A quasiclassical trajectory method was employed to study reaction Ge + H(2) (v = 0, j = 0) and reverse reaction H + GeH (v = 0, j = 0) on an analytical potential energy surface obtained from simplified many-body expansion method with fitting to B3P86/CC-pVTZ calculations around a global minimum and a long-range van de Waals well plus spectroscopy data for diatomic molecules GeH and H(2). Reaction probabilities from both reaction and reverse reaction were calculated. Dominant reaction is complex-forming reaction Ge + H(2) (v = 0, j = 0) -> GeH(2), and its cross section is 10 times bigger than that of complex-forming reaction from the reverse reaction. There is no threshold effect for complex-forming reaction and the cross sections for both complex-forming reactions decrease with the increase of collision energy. Life time of complex is shown to be decreasing with increase of collision energy. Dominant reverse reaction is reaction H + GeH (v = 0, j = 0) -> Ge + H(2); the reaction probability decreases with the increase of collision energy and differential cross section shows that this reverse reaction has almost equal angular distribution at low collision energy and mostly forward scattering at high collision energy.
URI: http://dx.doi.org/10.1142/S0219633611006426
http://hdl.handle.net/11536/9031
ISSN: 0219-6336
DOI: 10.1142/S0219633611006426
期刊: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
Volume: 10
Issue: 2
起始頁: 147
結束頁: 163
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