丙酮单重激发态C=O解离的理论研究  

Theoretical study of C=O dissociation of acetone in single excited states

作　　者：杨雪[1,2] 丁大军[1] 连科研[1] 成西会[1] 金明星[1] 

机构地区：[1]吉林大学原子与分子物理研究所,长春130012 [2]吉林化工学院理学院,吉林132022

出　　处：《原子与分子物理学报》2009年第4期644-650,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10374036;10374037;10534010)

摘　　要：运用多参考微扰（MR）理论优化了丙酮基态和两个低激发态的稳定构型，解释了其构型的合理性；分别用含时密度泛函（TDDFT）和单电子激发组态相互作用（CIS）方法计算丙酮垂直激发能与实验值进行比较，发现TDDFT方法计算的结果与实验数据符合得最好．对丙酮基态和单重激发态C=O键的势能面进行扫描，分析其解离通道；对于丙酮单重激发态，^1A1态的通道（3a）发生C=O解离几率最高．Using multireference Moller-Plesset theory, the optimized geometry structure of acetone molecule in ground state and two low-lying excited states were obtained, and explained rationality of their structure. The vertical excitation energies of acetone were calculated by using TDDFT and CIS respectively, compared to the experimental values： It was found that using TDDFT method calculate the results more consistent with the experimental data. Scan the potential energy surface of C=O bond of acetone in ground state and single excited states, analysed its dissociation channels; The channel （3a） of ^1A1 state has the highest probability in C=O dissociation for the singlet excited state of acetone.

关 键 词：丙酮 解离 垂直激发能 多参考微扰理论 舍时密度泛函 

分 类 号：O561[理学—原子与分子物理]