The quasi-classical trajectory （QCT） method based on the extended London-Eyring-Polanyi Sato potential en- ergy surface is used to investigate the product vibrational distribution, angular distribution and angle-res...The quasi-classical trajectory （QCT） method based on the extended London-Eyring-Polanyi Sato potential en- ergy surface is used to investigate the product vibrational distribution, angular distribution and angle-resolved kinetic distribution of the reaction Ba＋C3HTBr→BaBr＋C3H7 at 2.58 kcal/mol. The calculated results show that the product BaBr vibrational distribution is quite hot, the vibrational population peaks are located at v = 12, and the angular product distribution tends to backward scattering. The calculated angle-resolved kinetic distribution shows that the kinetic distribution is obviously related to angle. The QCT results are always qualitatively acceptable and sometimes even quantitatively.展开更多
基金Project supported by the National Natural Science Foundation of China （Grant No. 40906051）.
文摘The quasi-classical trajectory （QCT） method based on the extended London-Eyring-Polanyi Sato potential en- ergy surface is used to investigate the product vibrational distribution, angular distribution and angle-resolved kinetic distribution of the reaction Ba＋C3HTBr→BaBr＋C3H7 at 2.58 kcal/mol. The calculated results show that the product BaBr vibrational distribution is quite hot, the vibrational population peaks are located at v = 12, and the angular product distribution tends to backward scattering. The calculated angle-resolved kinetic distribution shows that the kinetic distribution is obviously related to angle. The QCT results are always qualitatively acceptable and sometimes even quantitatively.
