S_3解离中的非绝热过程  

Dissociation of sulfur trimer S_3:the nonadiabatic process

作　　者：闫冰[1] 潘守甫[1] 王志刚[1] 于俊华[2] 

机构地区：[1]吉林大学原子与分子物理研究所,长春130012 [2]哈尔滨工业大学可调谐激光技术国家重点实验室,哈尔滨150001

出　　处：《物理学报》2006年第4期1736-1739,共4页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:60278009)资助的课题.

摘　　要：采用量子力学从头计算方法研究了硫的三聚物S3低激发态解离过程.构造了S3分子的解离极限.对态态间跃迁极矩的计算表明,在势能曲面的交叉区域态态间存在相互转换的非绝热过程,从而确定了在S3解离为S2的复杂过程中,非绝热预解离是重要的解离通道.The dissociation process of the sulfur trimer S3 in the low-lying excited states is investigated using ab initio method in this work. The dissociation limits of S3 are constructed. The calculation of transition moment between certain states indicates that the nonadiabatic process of conversion between different excited states occurs in the crossing regions of potential surfaces, Thus. we conclude that the nonadiabatic predissociation is important in the dissociation paths of S3 into S2 ＋ S.

关 键 词：S3 从头算 预解离 非绝热 

分 类 号：O414.1[理学—理论物理]