| BeH,H2和BeH2的分子结构和势能函数 |
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| 引用本文： | 杜泉,王玲,谌晓洪,王红艳,高涛,朱正和.BeH,H2和BeH2的分子结构和势能函数[J].物理学报,2009,58(1):178-184. |
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| 作者姓名： | 杜泉 王玲 谌晓洪 王红艳 高涛 朱正和 |
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| 作者单位： | (1)四川大学原子与分子物理研究所,成都 610065; (2)西华大学理化学院,成都 610039; (3)西南交通大学理学院,成都 610031 |
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| 基金项目： | 国家自然科学基金(批准号：10376022)，西华大学人才培养基金(批准号：R0723314)和四川省重点科技项目(批准号：07JY029-139)资助的课题. |
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| 摘 要： | 用二次组态相关(QCISD)和密度泛函(B3LYP)方法, 选用6-311++g(d,p), 6-311++g(3df,3pd)和D95(3df,3pd)基组对H2, BeH和BeH2分子的结构进行优化. 得到它们的基态电子态分别为H2(1Σg), BeH(2Σ)和BeH2(1Σg
关键词：
BeH
2')" href="#">BeH2
2')" href="#">H2
二次组态相关(QCISD)
势能函数
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| 关 键 词： | BeH BeH2 H2 二次组态相关(QCISD) 势能函数 |
| 收稿时间： | 3/7/2008 12:00:00 AM |
Structure and analytic potential energy function of the molecules BeH, H2 and BeH2 |
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| Du Quan,Wang Ling,Chen Xiao-Hong,Wang Hong-Yan,Gao Tao and Zhu Zheng-He.Structure and analytic potential energy function of the molecules BeH, H2 and BeH2[J].Acta Physica Sinica,2009,58(1):178-184. |
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| Authors: | Du Quan Wang Ling Chen Xiao-Hong Wang Hong-Yan Gao Tao and Zhu Zheng-He |
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| Abstract: | Quadratic configuration interaction calculation (QCISD) and B3LYP methods have been used to optimize the possible ground-state structures of H2, BeH and BeH2 molecules. The results show that their ground electronic states are H2(1Σg), BeH(2Σ) and BeH2(1Σg); the stable structure of BeH2molecule is of D∞h symmetry. The Murrell-Sorbie potential energy function with 8 parameters of BeH and H2 molecule has been derived from the least square method, according to which spectral data and force constants are deduced. The analytical potential energy function of BeH2 is derived from the many-body expansion theory. Since BeH2(D∞h) formed from H+BeH has a deep potential trap, the complex com pound molecule of H-Be-H is easily formed. The reaction of Be+H2→HBeH with ΔH=-1.4654eV is an exothermic reaction. |
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| Keywords: | BeH BeH2 H2 quadratic configuration interaction calculation (QCISD) potential energy function |
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