摘要
用准经典轨线方法研究Si4过渡态与Si3反应的分子动力学,计算结果表明:Si4+Si3反应以非完全聚合机理为主;Si4≠+Si3反应出现了显著的深度非弹性碰撞过程.
Using the classical trajectory method,the reactive dynamics of the transition state of Si4 and Si3 has been studied. The results show that the reaction Si4+Si3 takes the mechanism of partial polymerization and the reaction Si4≠ +Si3 has notably the process of deeply inelastic collision.
