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Theoretical Research on Scattering Resonance States of Reaction I+HI(v=0) —〉IH(v'=0)+I: Partial Potential Energy Surface and One-dimensional Quantum Reactive Scattering Calculation
Hua-yang Wang, Xiao-min Sun, Zheng-ting Cai*, Da-cheng Feng
Institute of Theoretical Chemistry, Shandong University, Ji'nan 250100, China
Abstract:
Based on the vibrational potential curves coupled with the minimum energy reaction path, the partial potential energy surface of the reaction I+HI→IH+I was constructed at the QCISD(T)//MP4SDQ level with pseudo potential method. And the formation mechanism of the scattering resonance states of this reaction was well interpreted with the partial potential energy surface. The scattering resonance states of this reaction should belong to Feshbach resonance because of the coupling of the vibrational mode and the translational mode. With the one-dimensional square potential well model, the resonance width and lifetime of the I+HI(v=0)→IH(v'=0)+I state-to-state reaction were calculated, which preferably explained the high-resolved threshold photodetachment spectroscopy of the IHI- anion performed by Neumark et al..
Key words:  Partial potential energy surface, Scattering resonance states, Scattering resonance width and lifetime, One-dimensional square potential well model
FundProject:
I+HI(v=0)→IH(v'=0)+I散射共振态的理论研究:偏分势能面与一维量子反应散射
王华阳  , 孙孝敏  , 蔡政亭*  , 冯大诚 
山东大学理论化学研究所,济南,250100
摘要:
在QCISD(T)-赝势法水平上构造了I+HI→IH+I反应体系的偏分势能面,其中包括了最低能量反应途径及附加在其上的振动能级曲线,用该偏分势能面很好地解释了I+HI→IH+I反应散射共振态的形成机理,其散射共振态可指认为Feshbach型;采用一维方势阱模型,计算了I+HI(v=0)→IH(v'=0)+I反应散射共振宽度及寿命,较好地解释了Neumark等人的IHI-负离子光分离光谱实验结果.
关键词:  偏分势能面  散射共振态  散射共振态宽度及寿命  一维方势阱模型
DOI:10.1360/cjcp2006.19(5).411.5
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