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本文利用LIF方法,在单次碰撞条件下,首次研究了Ba与C_2H_5Br,n-C_3H_7Br,n-C_4H_9Br,n-C_5H_(11)Br的反应。通过计算机模拟实验光谱,得到了产物BaBr的振动布居,发现其振动激发和反应截面随碳链增长而增大。同时从实验结果反演出了Ba+CH_3Br的“准三原子”LEPS模型势能面,并利用基于模型势能面的经典轨线计算对以上体系进行了研究。这些研究表明,质量因子和C—Br键强度的不同是引起产物振动激发和反应截面随碳链增大而变化的最重要的因素,得到了描述所有Ba+C_mH_(2m+1)Br反应体系的势能面。而且进行了ab initio,证实了所构造势能面的可靠性。
In this paper, the reaction of Ba with C_2H_5Br, n-C_3H_7Br, n-C_4H_9Br and n-C_5H_ (11) Br for the first time has been studied by the LIF method. The vibrational population of BaBr was obtained by computer simulation of experimental spectra. It was found that the vibrational excitation and the cross section of reaction increased with the increase of carbon chain. At the same time, the LEPS potential energy surface of “quasi-triatomic” Ba + CH_3Br is deduced from the experimental results and the above system is studied by classical trajectory calculation based on the model potential energy surface. These studies show that the difference between the mass factor and the C-Br bond strength is the most important factor that causes the product vibrational excitation and the cross-section of the reaction to change with the increase of the carbon chain. We have obtained a description of all the Ba + C_mH_ (2m + 1) Br reaction systems Potential energy surface. And ab initio, confirmed the reliability of the constructed potential surface.