In this study, the potential energy curves were calculated for the X⁴Σ^–, A⁴Π, B⁴Δ, C⁴Σ⁺, D⁴Σ^–, E⁴Π, a²Π, b²Δ, c²Σ^–, d²Σ⁺, and e²Π states of silicon boride. The transition dipole moments were computed for all dipole–allowed transitions between these states. The complete active space self-consistent field method was used for calculations, followed by the valence internally contracted multireference configuration interaction approach. The radiative lifetimes were approximately 1 – 10 μs, 0.1 – 1 μs, 1 – 10,000 ms, 1 – 1000 ms, and 1 μs for the A⁴Π, D⁴Σ^–, B⁴Δ, C⁴Σ⁺, and E⁴Π states, respectively. Of these transitions between the six lowest–lying quartets, the spontaneous emissions from the A⁴Π – X⁴Σ^–, D⁴Σ^– – X⁴Σ^–, E⁴Π – X⁴Σ^–, and E⁴Π – A⁴Π systems were strong, whereas those from the B⁴Δ – A⁴Π, C⁴Σ⁺ – A⁴Π, and E⁴Π – B⁴Δ transitions were weak. The radiative lifetimes were approximately 0.1 – 1000 ms, 0.1 – 100 ms, 10 – 100 μs, and 1 – 10 μs for the b²Δ, c²Σ^–, d²Σ⁺, and e²Π states, respectively. Of the transitions between the a²Π, b²Δ, c²Σ^–, d²Σ⁺, and e²Π states, the spontaneous emissions from the e²Π – b²Δ and e²Π – c²Σ^– systems were relatively strong, whereas those from the b²Δ – a²Π transition were relatively weak. The transition frequencies, Einstein A coefficients, and Franck–Condon factors of all spontaneous vibronic bands from these transitions were calculated. The results obtained in this study were compared with experimental and other theoretical values. The radiative–lifetime distribution varying with rotational angular quantum number J was calculated when J ≤ 50.5 for a particular vibrational level of these states.

在这项研究中，计算的势能曲线为X ⁴ Σ ^-，A ⁴ Π，B ⁴ Δ，C ⁴ Σ ⁺，d ⁴ Σ ^-，E ⁴ Π，一个² Π，B ² Δ，C ² Σ ^-峰，d ² Σ ⁺和e ²硼化硅的π状态。计算了这些状态之间所有允许偶极子跃迁的跃迁偶极矩。使用完整的活动空间自洽场方法进行计算，然后使用价数内部收缩的多引用配置交互方法。的辐射寿命约为1 - 10微秒，0.1 - 1微秒，1 - 10,000毫秒，1 - 1000毫秒和1微秒为A ⁴ Π，d ⁴ Σ ^-，B ⁴ Δ，C ⁴ Σ ⁺和E ⁴ Π状态时分别向。六个最低海拔四重奏之间的这些过渡的，从A的自发辐射⁴ Π - X ⁴ Σ ^-，d⁴ Σ ^- - X ⁴ Σ ^-，E ⁴ Π - X ⁴ Σ ^-，和E ⁴ Π -甲⁴ Π系统是强的，而那些从B ⁴ Δ -甲⁴ Π，C ⁴ Σ ⁺ -甲⁴ Π和E ⁴ Π - B ⁴ Δ转换是微弱的。的辐射寿命约为0.1 - 1000毫秒，0.1 - 100毫秒，10 - 100微秒，和1 - 10微秒为B ² Δ，C ² Σ ^-，d ² Σ ⁺和E ²分别表示states。的一个之间的过渡的² Π，B ² Δ，C ² Σ ^-，d ² Σ ⁺和e ^2个Π状态，从电子的自发辐射² Π - B ² Δ和e ² Π - c ^ ² Σ ^-系统是比较强的，而那些来自b ² Δ -一个²Π过渡相对较弱。计算了这些跃迁的所有自发振动带的跃迁频率，爱因斯坦A系数和弗兰克-康登因子。这项研究中获得的结果与实验值和其他理论值进行了比较。与旋转角度量子数不同的辐射，寿命分布Ĵ计算时Ĵ ≤50.5对于这些状态中的一个特定的振动能级。