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Internal Energy State Distribution of Product CaBr in the Collision Reactions Ca+C2H5Br和Ca+nC3H7Br
Ma Jianjun,Cong Shulin*
Author NameAffiliationE-mail
Ma Jianjun Department of Physics, Dalian University of Technology, Dalian 116024  
Cong Shulin* Department of Physics, Dalian University of Technology, Dalian 116024 shlcong@dlut.edu.cn  
Abstract:
The internal energy distributions of product CaBr in the collision reactions Ca+C2H5Br and Ca+nC3H7Br are studied by using the quasiclassical trajectory method. The average vibrational, rotational and translational energies and total available energies of the product CaBr molecules are calculated. The results indicate that when the collision energy is equal to 7.54 kJ/mol the energy of product CaBr is mainly the vibrational energy. As the reactant collision energy increases, the average translational and rotational energies of the product CaBr increase, the average vibrational energy decreases slightly, and the most probable vibrational state shifts to lower vibrational energy levels. The internal states of reagents have little influence on the internal energy distribution of the product. The bigger the radical group is, the higher ratio of the vibrational energy to the available energy of the product is. There exist two competitive reaction paths for the collision reactions Ca+C2H5Br and Ca+nC3H7Br, the migratory encounter and direct reaction paths. The former produces high vibrational excited state product CaBr and the latter causes C-Br bond to break. When the collision energy increases, the reactions tend to the latter path.
Key words:  Quasiclassical trajectory, Collision reaction, Internal energy state distribution
FundProject:
碰撞反应Ca+C2H5Br和Ca+nC3H7Br产物CaBr的内能态分布
马建军,丛书林*
摘要:
采用准经典轨线方法研究了碰撞反应Ca+C2H5Br和Ca+nC3H7Br产物CaBr的内能态分布,计算了产物分子CaBr的平均振动、转动和平动能量以及总可资用能量.结果表明,当碰撞能为7.54 kJ/mol时,产物的能量主要为振动能量;随着碰撞能增加,产物的平动能和转动能增加,而振动能略微减小,最可几振动态向较低振动能级移动;反应物分子内能态分布对产物分子的内能态分布影响很小;反应基团越大,产物的振动能占总可资用能量的比例就越高.碰撞反应Ca+C2H5Br和Ca+nC3H7Br均存在两条竞争的反应路径:迁
关键词:  准经典轨线  碰撞反应  内能态分布
DOI:10.1088/1674-0068/18/3/319-324
分类号: