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首次构造了放热反应Ba +HF(v ,J)→BaF(v′ ,J′) +H的LEPS势能面 ,并且进行了准经典轨线研究 .对于初始基态 ,和初始第一激发态的反应物HF ,计算得到的BaF产物态分布与实验吻合得比较好 .对产物取向的研究表明 ,反应体系的质量组合是产物取向的决定因素 .反应过程中 ,直接的提取反应和间接的插入反应是两种竞争的微观反应通道 ,这种竞争是由于在Ba原子进攻HF分子的时候 ,即使进攻方向偏离了HF共线的方向也不会引起能垒高度的明显增加 .而且低的反应物平动能倾向于提取反应而高的HF振动激发会导致插入反应
For the first time, the LEPS potential energy surface of exothermic Ba + HF (v, J) → BaF (v ’, J’) + H has been constructed and a quasi-classical trajectory study has been carried out.For the initial ground state and the initial first excited state Reactant HF, the calculated BaF product state distribution is in good agreement with the experiment.Research on the product orientation shows that the quality combination of the reaction system is the determinant of the product orientation.In the reaction process, the direct extraction reaction and the indirect insertion reaction Is the competition of two micro-channel reaction, this competition is due to the Ba atoms attacking HF molecules, even if the attack direction deviates from the HF collinear direction will not cause a significant increase in barrier height. And the low reactant level Kinetic energy tends to extract the reaction while high HF vibrational excitation leads to the insertion reaction