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运用单双取代二次组态相关(QCISD)方法，在6-311++G(3df,3pd)基组水平上，对BeH2和H2S分子的结构进行了优化计算,得到基态BeH2分子的稳定结构为D∞h构型,电子态为X1Σ+g，平衡核间距RBeH=0.13268nm,R
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关键词:
- BeH2 /
- H2S /
- Murrell-Sorbie函数 /
- 多体项展式理论 /
- 解析势能函数
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Citation:
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物理学报. 2009, 58(1): 185-192.
doi: 10.7498/aps.58.185.
BeH2(X1Σ+g)与H2S(X1A1)分子的结构与解析势能函数
- 收稿日期: 2008-03-18
- 修回日期: 2008-04-24
- 刊出日期: 2009-01-20
摘要: 运用单双取代二次组态相关(QCISD)方法，在6-311++G(3df,3pd)基组水平上，对BeH2和H2S分子的结构进行了优化计算,得到基态BeH2分子的稳定结构为D∞h构型,电子态为X1Σ+g，平衡核间距RBeH=0.13268nm,R
关键词:
English Abstract
The structure and potential energy function of BeH2(X1Σ+g) and H2S(X1A1) molecules
- Received Date:
18 March 2008
- Accepted Date:
24 April 2008
- Published Online:
20 January 2009
Abstract: Quadratic configuration interaction method including single and double substitutions has been used to optimize the possible structures of BeH2 and H2S molecules with the 6-311++g(3df,3pd) basis set. The results show that the ground state of BeH2 molecule is of D∞h symmetry and is in the X1Σ+g state, the ground state of H2S molecule is of C2v symmetry and in the X1A1 state. The equilibrium geometry, dissociation energy, harmonic frequencies and force constants have been calculated. The potential energy functions of BeH2 and H2S have been derived by using the many-body expansion theory. The potential energy functions describe correctly the configurations and the dissociation energies of the two ground-state molecules.
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