Coriolis耦合对Cl_H__省略__HCl非绝热反应的影响_英文_解廷献.pdfVIP

17 6 Vol. 17, No. 6 2004 12 CHINESE JOURNAL OF CHEMICAL PHYSICS Dec. 2004 1003 7713/ 2004/ 06 657 3 Coriolis Cl+ H H+ HCl * 2 , , ** ( , , 116023) : 使用含时波包方法,在Capecchi 和 Werner 拟合的非绝热耦合势能面上, 研究了Cl 处在自旋轨道基态 及自旋轨道激发态时与H 反应的活性, 并且讨论了 Coriolis 耦合的影响.计算了某些角动量时的反应几率. 计 2 算结果显示, 当Cl 原子处在自旋轨道激发态与处在基态的H 的反应活性很小, Coriolis 耦合在这 个反应中起了 2 很小的作用. : 含时波包方法; 非绝热反应; Coriolis 耦合 : O561. 2 : A The Coriolis Coupling Effects on the Non-adiabatic Reaction of Cl+ H H+ HCl* 2 ** Xie Tingxian, Zhang Yan, Han Keli ( Center f or Comp utat ional Chem istr y and State K ey L a bor atory of M olec ular R eact ion Dynam ics , D alian I ns tit ute of Chem ical P hysics , Ch inese A cademy of Sc iences , D alian 116023) Ke wordsT ime independent wave packet, Non adiabatic reaction, Coriolis coupling 2 * 2 The reaction Cl+ H plays an important role in tions of two reagents ( Cl( P ) and Cl ( P ) ) , 2 3/ 2 1/ 2 atmospheric chemistry and photochemical air pollu * 2