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物理学报. 2007, 56(8): 4412-4419.
doi: 10.7498/aps.56.4412.
B2C(1A1)和BC2(2A′)的结构与解析势能函数
- 收稿日期: 2006-07-16
- 修回日期: 2007-03-14
- 刊出日期: 2007-04-05
摘要: 采用单双取代的二次组态相互作用方法，分别选用6-311++G(d,p)和6-311G(df,pd)基组，对B2C和BC2分子的结构进行了优化，得到这两个分子的基态结构为C2v和Cs，基态电子状态为1A1和2A′，同时还得到了它们的平衡几何结构、离解能、谐振频率和力常数.
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关键词:
- 碳化硼 /
- Murrell-Sorbie函数 /
- 谐振频率 /
- 势能函数
English Abstract
The structure and potential energy function of B2C(1A1) and BC2(2A′)
- Received Date:
16 July 2006
- Accepted Date:
14 March 2007
- Published Online:
05 April 2007
Abstract: Quadratic configuration interaction method including single and duble substitutions has been used to optimize the possible ground-state structures of B2C and BC2 molecules with the 6-311++G(d, f) and 6-311G(df, pd) basis set. The results show that the ground state of B2C molecule is of C2v symmetry and of 1A1 state, the ground state of BC2 molecule is of Cs symmetry and of 2A′ state. And the equilibrium geometry, dissociation energy, harmonic frequency and force constant have been calculated. The potential energy functions of B2C and BC2 have been derived from the many-body expansion theory. The potential energy functions describe correctly the configurations and the dissociation energies of the two ground-state molecules. Molecular reaction kinetics of B+BC→B2C and B+CC→BC2 based on the potential energy functions is discussed briefly.
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