He-S_2(B^3∑_u^-→X^3∑_g^-)van der Waals体系的从头计算

Ab initio calculation of He—S_2 (B^3∑_u^-→X^3∑_g^-) van der Waals complex

利用多参考组态相互作用方法计算得到了He—S_2(X^3∑_g^-)与He—S_2(B^3∑_u^-)的势能曲面;计算并讨论了He原子与S_2分子的相对位置R与S_2(B^3∑_u^-→X^3∑_g^-)跃迁矩和诱导偶极矩变化的关系;分析了He对S_2分子轨道的压缩随R的变化,以及在实验中加入缓冲气体对实现S_2分子发光的影响.

The highly correlated multi-reference configuration interaction method was used to investigate the He-S2 complex, and the potential energy curves for He-S2 （X^3∑g^-） and He-S2 （B^3∑u^-） were obtained. The changing regulation of S2（B3∑u^-→X^3∑g^-） transition moment was analyzed when the relative position of He atom and S2 changed, the molecular orbital collapse of S2 by the He atom was analyzed and its subsequent effect to the S2 molecule＇s radiation experiment was further investigated.