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SSCH3光解离的多参考理论计算
Multireference Theoretical Calculation of Photodissociation of SSCH3
【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.
【Abstract】 The vertical excitation energies of SSCH3 were calculated by using multireference Mller-Plesset theory.The adiabatic and diabatic potential-energy curves of the two types of bond cleavage,S—C and S—S,were calculated with multireference Mller-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；
【Key words】 Photodissociation； Multireference Mller-Plesset theory； Vertical excitation energy； Adiabatic and diabatic potential-energy curves；
【Key words】 Photodissociation； Multireference Mller-Plesset theory； Vertical excitation energy； Adiabatic and diabatic potential-energy curves；
【基金】 国家自然科学基金(批准号:60278009)资助
- 【文献出处】 高等学校化学学报 ,Chemical Journal of Chinese Universities , 编辑部邮箱 ,2006年02期
- 【分类号】O621.13
- 【被引频次】1
- 【下载频次】95