摘要
运用多参考微扰理论(Mu ltireference Mller-P lesset 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(Ad iabatic)与非绝热(D iabatic)的基态和激发态势能曲线,研究了在193 nm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.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第2期303-305,共3页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:60278009)资助
关键词
光解离
多参考微扰理论
垂直激发能
绝热/非绝热势能曲线
Photodissociation
Multireference MФller-Plesset theory
Vertical excitation energy
Adiabatic and diabatic potential-energy curves
