A quasi-classical trajectory（QCT） calculation is used to investigate the vector and scalar properties of the D ＋ Br O → DBr ＋ O reaction based on an ab initio potential energy surface（X1A state） with collision ...A quasi-classical trajectory（QCT） calculation is used to investigate the vector and scalar properties of the D ＋ Br O → DBr ＋ O reaction based on an ab initio potential energy surface（X1A state） with collision energy ranging from 0.1 kcal/mol to 6 kcal/mol. The reaction probability, the cross section, and the rate constant are studied. The probability and the cross section show decreasing behaviors as the collision energy increases. The distribution of the rate constant indicates that the reaction favorably occurs in a relatively low-temperature region（T 〈 100 K）. Meanwhile, three product angular distributions P（θr）, P（φr）, and P（θr, φr） are presented, which reflect the positive effect on the rotational angular momentum j＇ polarization of the DBr product molecule. In addition, two of the polarization-dependent generalized differential cross sections（PDDCSs）, PDDCS00 and PDDCS20, are computed as well. Our results demonstrate that both vector and scalar properties have strong energy dependence.展开更多
基金supported by the Jilin University,China(Grant No.419080106440)the Chinese National Fusion Project for the International Thermonuclear Experimental Reactor(ITER)(Grant No.2010GB104003)the National Natural Science Foundation of China(Grant No.10974069)
文摘A quasi-classical trajectory（QCT） calculation is used to investigate the vector and scalar properties of the D ＋ Br O → DBr ＋ O reaction based on an ab initio potential energy surface（X1A state） with collision energy ranging from 0.1 kcal/mol to 6 kcal/mol. The reaction probability, the cross section, and the rate constant are studied. The probability and the cross section show decreasing behaviors as the collision energy increases. The distribution of the rate constant indicates that the reaction favorably occurs in a relatively low-temperature region（T 〈 100 K）. Meanwhile, three product angular distributions P（θr）, P（φr）, and P（θr, φr） are presented, which reflect the positive effect on the rotational angular momentum j＇ polarization of the DBr product molecule. In addition, two of the polarization-dependent generalized differential cross sections（PDDCSs）, PDDCS00 and PDDCS20, are computed as well. Our results demonstrate that both vector and scalar properties have strong energy dependence.
