| C2和C2+,C2-的电子结构与势形共振 |
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| 引用本文： | 刘磊. C2和C2+,C2-的电子结构与势形共振[J]. 物理学报, 1993, 42(4): 563-567 |
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| 作者姓名： | 刘磊 |
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| 作者单位： | 复旦大学物理系,上海200433;三束材料改性国家重点联合实验室,复旦大学分部,上海200433;中国科学院物理研究所,北京100080 |
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| 摘 要： | 本文在独立电子近似的基础上,根据多重散射自洽场理论方法,计算了C2和C2+,C2-分子(离子)的电子结构,阐明了势形共振能量和上述分子(离子)电子数的关系,结果表明,随着电子数的减少,C原子2s-2p轨道杂化减弱,势形共振的能量将降低(如降低到阈值下,则势形共振消失)。关键词：
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| 关 键 词： | 碳 团簇 电子结构 势形共振 |
| 收稿时间： | 1992-05-03 |
ELECTRONIC STRUCTURE AND SHAPE RESONANCE OF DIATOMIC MOLECULE C2 AND C2+ AND C2- |
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| LIU LEI. ELECTRONIC STRUCTURE AND SHAPE RESONANCE OF DIATOMIC MOLECULE C2 AND C2+ AND C2-[J]. Acta Physica Sinica, 1993, 42(4): 563-567 |
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| Authors: | LIU LEI |
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| Abstract: | We present a theoretical study of electronic structures and shape resonances of diatomic molecule C2 and C2+ and C2- Shape resonances are essentially quasi-bound states which are intimately connected with antibonding molecular orbitals. It is found that as the number of electrons decreases, the energy positions of the shape resonances shift downward, and as the corresponding antibonding molecular orbitals lie below the ionization threshold, the shape resonances disappear. |
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