B~3Σ_u~- X~3Σ_g~- transition in selenium dimer:ab initio multireference configuration interaction calculations

Theoretical investigation of low-lying electronic states and B 3Σu-X3Σg- transition properties of selenium dimer using size-extensivity singly and doubly excitation multireference configuration interaction theory with nonrelativistic all-electron basis set and relativistic effective core potential plus its split valence basis set is presented in this paper. The spectroscopic constants of ten low-lying Λ-S bound states have been obtained and compared with experiments. Spin-orbit calculations for coupling between B3Σu- sates and repulsive 1Πu,5Πu states have been made to interpret the predissociation mechanisms of the B3Σu- state. The lifetimes of B3Σu-(ν=0～6) have been calculated with scalar relativistic effects included or excluded,respectively,and reasonably agree with experimental values.     

CH4+O2体系中碰撞-诱导O2(X3∑-g→a1Δg)跃迁几率计算

采用从头计算二阶自旋-轨道多组态准简并微扰理论计算了CH4+O2体系中O2分子X3∑-g-a1Δg,X3∑-g-b1∑+g和b1∑+g-a1Δg的碰撞-诱导跃迁几率,分析了O2分子振动对跃迁几率的影响,并与O2+H2模型的结果做了比较.     

boldmath B3Σu-–X3Σg- transition in selenium dimer: ab initio multireference configuration interaction calculations

Theoretical investigation of low-lying electronic states and B³Σ_u^-–X³Σ_g^- transition properties of selenium dimer using size-extensivity singly and doubly excitation multireference configuration interaction theory with nonrelativistic all-electron basis set and relativistic effective core potential plus its split valence basis set is presented in this paper. The spectroscopic constants of ten low-lying Λ-S bound states have been obtained and compared with experiments. Spin-orbit calculations for coupling between B³Σ_u^- sates and repulsive ¹Π_u, ⁵Π_u states have been made to interpret the predissociation mechanisms of the B³Σ_u^- state. The lifetimes of B³Σ_u^- (v=0～6) have been calculated with scalar relativistic effects included or excluded, respectively, and reasonably agree with experimental values.     

CH4+O2体系中碰撞-诱导O2（X3∑g-→a1△g)跃迁几率计算

采用从头计算二阶自旋-轨道多组态准简并微扰理论计算了CH4+O2体系中O2分子X3∑-g-a1Δg, X3∑-g-b1∑+g和b1∑+g-a1Δg的碰撞-诱导跃迁几率,分析了O2分子振动对跃迁几率的影响,并与O2+H2模型的结果做了比较.