Theoretical Studies of the Relative Cross Sections and Transition State Spectroscopy of Cl+Na2(3 ≤ v″ ≤ 19) [NaNaCl]‡ * NaCl+Na*
Theoretical Studies of the Relative Cross Sections and Transition State Spectroscopy of Cl+Na2(3 ≤ v″ ≤ 19) [NaNaCl]‡ * NaCl+Na*
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DOI：
10.1002/bbpc.199700016
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发表时间：
1997-10
期刊：
影响因子：
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通讯作者：
Ming-Liang Wang;Keli Han;G. He;N. Lou
中科院分区：
文献类型：
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作者：
Ming-Liang Wang;Keli Han;G. He;N. Lou
用准经典轨线方法（QCT）研究了Cl + Na2（v）反应中振动激发对相对截面的影响.计算结果与实验数据吻合较好，表明横截面随着振动激发的增加而增加。此外，利用基于LEPS势能面的QCT方法预测了该反应的过渡态光谱。
Quasiclassical trajectory method (QCT) has been used to investigate the effect of vibrational excitation on the relative cross section for the reaction Cl + Na 2 (v). The calculated results are in good agreement with the experimental data, which show the increase of the cross section with increasing vibrational excitation. Furthermore, the spectroscopy of transition state in this reaction has been predicted out using QCT method based on LEPS potential energy surface.