| C_2H_6分子电离能谱的SAC-CI计算 |
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| 引用本文： | 黄成武,单旭,陈向军.C_2H_6分子电离能谱的SAC-CI计算[J].原子与分子物理学报,2010,27(1):1-6. |
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| 作者姓名： | 黄成武 单旭 陈向军 |
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| 作者单位： | 中国科学技术大学近代物理系合肥微尺度物质科学国家实验室,合肥,230026 |
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| 基金项目： | 国家自然科学基金项目，中国科学院重要方向性项目 |
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| 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.
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| 关 键 词： | 电离能谱 乙烷 伴线 |
Theoretical study on the ionization spectra of C2H6 using SAC-CI method |
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| HUANG Cheng-Wu,SHAN Xu,CHEN Xiang-Jun.Theoretical study on the ionization spectra of C2H6 using SAC-CI method[J].Journal of Atomic and Molecular Physics,2010,27(1):1-6. |
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| Authors: | HUANG Cheng-Wu SHAN Xu CHEN Xiang-Jun |
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| Abstract: | 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. |
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| Keywords: | SAC-CI ionization spectra SAC-CI ethane satellite |
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