| EuC分子的电子态结构和稳定性理论研究 |
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| 引用本文： | 范鲜红,王志刚,闫冰,张存华,潘守甫.EuC分子的电子态结构和稳定性理论研究[J].原子与分子物理学报,2005,22(3):439-442. |
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| 作者姓名： | 范鲜红 王志刚 闫冰 张存华 潘守甫 |
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| 作者单位： | 吉林大学原子与分子物理研究所,长春,130012 |
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| 摘 要： | 本文分别采用Gaussian98程序的密度泛函B3LYP方法和Gamess程序的CAS-MCSCF方法,研究了EuC分子的结构问题.两种方法均得到了12重态是EuC分子的基态的结论.基于B3LYP方法,得到12∑+态的LUMO和HOMO能量差达到3.689 eV,明显的高于其他多重度的结果.基于MCSCF方法的结果显示,需要进一步的考虑相对论效应修正以及增大活性空间的尺寸将会得到对高自旋电子态更为可靠的结论.
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| 关 键 词： | EuC B3LYP MCSCF 相对论有效原子实势 |
| 文章编号： | 1000-0364（2005）03-0439-04 |
| 收稿时间： | 01 7 2005 12:00AM |
| 修稿时间： | 2005-01-07 |
Theoretical study on electronic state structure and stability of EuC molecule |
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| FAN Xian-hong,WANG Zhi-gang,YAN Bing,ZHANG Cun-hua,PAN Shou-fu.Theoretical study on electronic state structure and stability of EuC molecule[J].Journal of Atomic and Molecular Physics,2005,22(3):439-442. |
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| Authors: | FAN Xian-hong WANG Zhi-gang YAN Bing ZHANG Cun-hua PAN Shou-fu |
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| Abstract: | In this work, we study the structure of EuC using B3LYP and MCSCF meth ods, and we obtain the spin multiplicity of EuC ground state is 12. The difference in resul t between LUMO and HOMO is 3.689 eV using B3LYP method, which is higher than that of other electro nic states. From the results of MCSCF we think, in order to obtain the more reliable results of high spin multiplicity, it is needed to include spin-orbit effects and increase the active space during the c alculation. |
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| Keywords: | EuC B3LYP MCSCF RECP |
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