C2H6分子电离能谱的SAC-CI计算

采用对称匹配簇组态相互作用(SAC-CI)的方法计算了乙烷分子的电离能谱，计算结果很好地与乙烷分子价壳层的实验电离能谱符合．在内价壳层能区内，理论结果预测了3个主要的伴线带．其中能量较低的伴线带可以被描述为单电子电离过程2a1g-1和双电子振激过程1eg-24a1g的混合；而能量较高的两个伴线带则分别由数个双电子振激过程形成．

Theoretical study on the ionization spectra of C2H6 using SAC-CI method

The outer- and inner-valence ionization spectra of C2H6 up to 40 eV were studied by the SAC-CI (symmetry-adapted-cluster configuration-interaction) method. The SAC-CI method quite accurately reproduced the experimental spectra of ethane and gave detailed characterizations of the shake-up states. Three satellite bands were predicted in the inner-valence region. The first band was characterized as (1eg-24a1g) interacting with (2a1g-1) state and the later bands were composed by several shake-up states, respectively.