摘要
本文利用普适的QCT方法,在相对碰撞能E_(col)=0.5,2.5,5.0,7.5,10.0,15.0,20.0,25.0kcal/mol下研究了Na_2(X^1∑_g^+)+Cl(3~2p)反应散射,也考查了振、转激发对反应性的影响.计算结果表明,在低碰撞能下,反应以直接反应为主;在高碰撞能下,反应经过一个过渡态。反应截面随碰撞能增加而减小。反应物振动激发对反应有一定影响,但转动激发对反应影响不够明显.
The reaction channel Cl(3~2p)+Na_2(X^1∑_g^+)→Na(3~2s)+NaCl(X^1∑) was studied with the Quasiclassical Trajectory method (QCT). It was found that initial collision energy plays an important role in the reaction. Total reaction cross sections decrease rapidly as E_(col) increases. The result of calculation implies a direct process at low collision energy and the existance of a collisional complex at high collision energy. The product NaCl was found to distribute on its vibration-rotation energy level broadly.
