摘要
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2a_(1g)^(-1)和双电子振激过程1e_g^(-2)4d_(1g)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.
The outer- and inner-valence ionization spectra of C2 H6 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 （1eg^-24a1g） interacting respectively. with （2a1g^-1） state and inner-valence region. The first band was characterized as the later bands were composed by several shake-up states,respectively.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2010年第1期1-6,共6页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金项目(10734040)
中国科学院重要方向性项目(KJCX1-YW-N30)
作者简介
作者简介：黄成武（1983-），男，安徽南陵人，博士研究生，主要研究领域为电子碰撞谱．E—mail：cwhuang@mall．ustc．edu．cn.
