【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.更多还原

【Abstract】 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.更多还原