Ar-S_2(B^3Σ_u^-→X^3Σ_g^-)体系跃迁偶极矩的从头计算  

Ab Initio Calculation of Transition Moment in Ar-S_2(B^3Σ_u^-→X^3Σ_g^-) Complex

作　　者：盖志强[1] 于俊华[1] 闫冰[2] 于欣[1] 李瑞[2] 潘守甫[2] 冯伟[2] 陈德应[1] 

机构地区：[1]哈尔滨工业大学可调谐激光技术国家重点实验室,哈尔滨150080 [2]吉林大学原子与分子物理研究所,长春130012

出　　处：《高等学校化学学报》2010年第7期1442-1445,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:10604022);黑龙江省科技攻关计划项目(批准号:GC03A115)资助

摘　　要：采用多参考组态相互作用方法计算了Ar-S2团簇,得到了Ar-S2(X3Σg-)与Ar-S2(B3Σu-)的势能曲面;计算并讨论了Ar原子与S2分子的相对位置R与S2(B3Σu-→X3Σg-)跃迁矩变化的关系;分析了Ar对S2分子轨道的压缩和诱导偶极矩随R的变化,以及其在高压脉冲快放电激励S2分子激光器实验中对实现S2分子发光的影响.The Ar-S2 complex was investigated by the highly correlated multi-reference configuration interaction method. The potential energy curves for Ar-S2（ X3Σ g） and Ar-S2（ B3Σ u） were obtained. The transition moments of S2（ B3Σ u→X3Σ g） dependence of the relative position of Ar atom and S2 molecule was calculated. The molecular orbitals collapse of S2 by the Ar atom was analyzed. Effect of the Ar atom on the S2 molecular radiation which pumped by high voltage fast discharge was further discussed.

关 键 词：S2-Ar团簇体系 跃迁偶极矩 多参考组态相互作用 

分 类 号：O641[理学—物理化学]