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中国物理学会期刊

S2(B3∑-u→X3∑-g(ν′≥18,0))弥散谱带的自旋-轨道从头计算

CSTR: 32037.14.aps.54.5618

Spin-orbit ab initio study of the S2(B3Σ-u→X3Σ-g(ν′≥18,0)) diffuse bands

CSTR: 32037.14.aps.54.5618
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  • 采用从头计算方法从理论上解释了实验中双原子分子S2(B3Σ-u→X3Σ-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B3Σ-u和排斥的15Πu,23Σ+u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B3Σ-u与15Πu,23Σ+u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 B3Σ-u→X3Σ-g(ν′≥18,0) of diatomic molecule S2 observed in the experiment are investigated. The electronic potential curves,including the spin-orbit coupling (SOC) effect of B3Σ-u and repulsive 15Πu, 23Σ+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 B3Σ-u and 15Πu, 23Σ+u plays the key role in the diffusion of spectra. Comparison with experimental results shows good agreement.

     

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