【摘要】 基于方法 b3p86/6-311g*,计算Se S2得到基态为1Α1,它属于C2V构型,其正则振动频率为ν1(π)=519.19 cm-1,ν2(π)=501.36 cm-1和ν3(σ)=202.71 cm-1.Se S2基态1Α1的能隙为0.0972 a.u.,比较小;而用同样方法计算的水基态的能隙为0.34237 a.u.,后者为前者的3.5倍.可见,Se S2的单重态1Α1的最低空轨道相对地容易接受电子,体现了Se S2的抗氧化性,而且,它的电子光谱中在8.8928 e V=71724.9cm-1有一大的跃迁,这表明Se S2容易激发.更多还原

【Abstract】 Based on the geometry optimizations with method b3p86 /6- 311g*,the ground state of Se S2is1Α1,its three vibration frequencies are ν1（ π） = 519. 19 cm- 1,ν2（ π） = 501. 36 cm- 1and ν3（ σ） = 202. 71 cm- 1with normal analysis. The energy gap of 0. 0972 a. u. for the ground state of SeS₂ is quite small than 0. 34237 a. u. for the ground state H₂O. Therefore,the lowest vacant orbital of the ground state1Α1for SeS₂ is easy to accepted the radical electron,i. e. SeS₂ is a kind of antioxidation.更多还原