运用多参考微扰理论(Muhireference MФller-Plesset theory)计算了SSCH3垂直激发能及其S—C与S—S两种断键方式的绝热(Adiabatic)与非绝热(Diabatic)的基态和激发态势能曲线,研究了在193nm激光作用下SSCH3的光解离过程,理论计算值与实验值相符.
The vertical excitation energies of SSCH3 were calculated by using multireferenee MФller-Plesset theory. The adiabatic and diabatic potential-energy curves of the two types of bond cleavage, S-C and S-S, were calculated with muhireference MФller-Plesset theory, the photodissociation dynamics of SSCH3 under 193 nm laser was investigated and the results are in good agreement with those of the previous experiments.