S_2(B^3Σ_u^-→X^3Σ_g^-(ν′≥18,0))弥散谱带的自旋-轨道从头计算  

Spin-orbit ab initio study of the S_2(B^3Σ_u^-→X^3Σ_g^-(ν′≥18,0)) diffuse bands

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》2005年第12期5618-5621,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：采用从头计算方法从理论上解释了实验中双原子分子S_2(B^3Σ_u^-→X^3Σ_g^-吸收谱中谱带(18,0)开始出现的弥散现象.计算了包含自旋-轨道耦合(SOC)的B3Σu-和排斥的15Πu,23Σu+态的电子势能曲线.对于(18,0)谱带开始弥散,给出了与其他文献不同的物理解释.计算结果表明B3Σu-与15Πu,23Σu+态的SOC作用导致预解离对谱带的弥散起着决定作用,并与实验结果作了比较,符合很好.The diffuse bands S2（B^3∑u^-→X^3∑g^-（v＇ ≥18,0）） of diatomic molecule S2 observed in the experiment are investigated. The electronic potential curves, including the spin-orbit coupling （SOC） effect of B^3∑u^- and repulsive 1^5∏u,2^3∑u^＋ states are calculated. For the diffuse bands beginning at （18,0）, a point of view different from others＇ results is presented in this work. Our results indicate that the SOC induced predissociation between B^3∑u^-and 1^5∏u,2^3∑u^＋ plays the key role in the diffusion of spectra. Comparison with experimental results shows good agreement.

关 键 词：S2 从头计算 自旋-轨道耦合 预解离 

分 类 号：O561.2[理学—原子与分子物理]