SSCH_3光解离的多参考理论计算  

Multireference Theoretical Calculation of Photodissociation of SSCH_(3)

作　　者：闫冰[1] 潘守甫[1] 王志刚[1] 于俊华[2] 

机构地区：[1]吉林大学原子与分子物理研究所,长春130012 [2]哈尔滨工业大学可调谐激光技术国家重点实验室,哈尔滨150001

出　　处：《高等学校化学学报》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

摘　　要：运用多参考微扰理论(Mu ltireference Mller-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.

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 

分 类 号：O641[理学—物理化学] O561.4[理学—化学]