| AlCB原子簇的从头算研究 |
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| 引用本文： | 李光平,田安民,鄢国森.AlCB原子簇的从头算研究[J].化学学报,1995,53(4):332-335. |
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| 作者姓名： | 李光平 田安民 鄢国森 |
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| 作者单位： | 四川大学化学系 |
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| 基金项目： | 高等学校博士学科点专项基金，国家自然科学基金资助的课题 |
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| 摘 要： | 用ab initio能量解析梯度法, 有UHF(RHF)/6-31G^*水平上优化得到AlCB的11个电子态, 并从CISD能量、振动分析、原子平均结合能以及原子簇的碎片化和碎片化能等四方面研究了AlCB的稳定性。
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| 关 键 词： | 电子态 从头计算法 振动分析 结合能 原子簇 国家教委高等学校博士学科点专项科研基金 碎片化和碎片化能 |
Ab initio theoretical study of mixed cluster AlCB |
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| LI GUANGPING,TIAN ANMIN,YAN GUOSEN.Ab initio theoretical study of mixed cluster AlCB[J].Acta Chimica Sinica,1995,53(4):332-335. |
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| Authors: | LI GUANGPING TIAN ANMIN YAN GUOSEN |
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| Abstract: | By using ab initio and analytic energy gradient method, 11 optimized electronic states of AlCB, AlBC, BAlC in six geometric configurstions are determined at all electron UHF(RHF)/6-31G^* level, their singles and doubles CI(CISD) energies are also obtained. The stabilities for the states of AlCB have been investigated based on the vibrational analysis, binding energy and fragmentation energy. The fragmentations of various states (fragmentation product AlB, AlC, BC diatomic clusters and Al,B,C free atoms) of AlBC, AlCB, BAlC are disscused in detail. |
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| Keywords: | ELECTRONIC STATES AB INITIO CALCULATION FLUTTER ANALYSIS BINDING ENERGY |
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