Sr与CH_3I反应的的准经轨线计算—能量分布和转动取向(英文)

Quasi-classical trajectory calculations for the reaction Sr+CH_3I energy disposal,rotational alignment

首次构造了放热反应Sr+CH3I的LEPS势能面,并进行了准经典轨线计算.重点计算了该反应产物平动能、振动能、转动能分布和转动取向与碰撞能的关系.其他方面如在更广碰撞能范围内的反应截面以及产物振动分布也做了研究,以便与相应的实验结果相比较—反应截面、产物振动分布与实验吻合.计算结果表明,随着碰撞能的增加,产物转动取向逐渐增强;平动能、转动能、振动能均增加,但平动能占总可用资能的比例下降.

The first quasi-classical trajectory （QCT） calculation for the exothermic reaction Sr ＋ CH3I is cartied out based on a constructed London-Eyring-Polanyi-Sato （LEPS） potential energy surface （PES）. Emphasis in this work has been on calculating product energy disposal and product rotational alignment verse collision energy. Other aspects of reaction cross-section over a broad collision energy range and product vibrational distribution have also been studied so as to make comparisons with the corresponding experiments-the calculated excitation function is in excellent agreement with Aoiz＇s research, and product vibrational distribution is consistent with Xu＇s result. The calculated results show that the average translational energy disposal is predominant, and the rotational vector is greatly anisotropic at low collision energy.