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物理学报. 2010, 59(1): 227-233.
doi: 10.7498/aps.59.227.
AsH(X3Σ－)及AsH2(X2B1)自由基的分子结构与解析势能函数
- 收稿日期: 2009-03-10
- 修回日期: 2009-04-14
- 刊出日期: 2010-01-15
摘要: 运用Gaussian 03程序包中的单双迭代三重激发耦合簇理论和相关一致五重基优化了AsH2的基态结构，并在优化结构的基础上计算了它的离解能和振动频率. 结果表明：AsH2基态的平衡构型具有C2v对称性，键长RAs-H=01508 nm，键角∠HAsH=912231°，离解能De(HAs-H)=28795 eV，振动频率ν
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关键词:
- AsH2 /
- Murrell-Sorbie函数 /
- 多体项展式理论 /
- 解析势能函数
English Abstract
Investigations on molecular structure and analytic potential energy function of the AsH(X3Σ-) and AsH2(C2v，X2B1) radicals
- Received Date:
10 March 2009
- Accepted Date:
14 April 2009
- Published Online:
15 January 2010
Abstract: The CCSD(T) theory in combination with the cc-pV5Z basis set is used to determine the equilibrium geometry，dissociation energy and vibrational frequencies of AsH2(C2v，X2B1) radical. By comparison，excellent agreement can be found between the present results and the experiments. The values obtained at present are of 01508 nm for the equilibrium bond length RAs-H，912231° for the bond angle ∠HAsH，28795 eV for the dissociation energy De(HAs-H) and 10133361 cm-1，22251347 cm-1 and 22337565 cm-1 for the vibrational frequencies ν1(a1)，ν2(a1) and ν3(a1)，respectively. The equilibrium geometry，harmonic frequency and potential energy curve of the AsH(X3Σ-) radical are calculated at the CCSD(T)/cc-pV5Z level of theory. The ab initio results are fitted to the Murrell-Sorbie function with the least-square method. The spectroscopic parameters are in excellent agreement with the experiments. The analytic potential energy function of the AsH2(C2v，X2B1) radical is derived by using the many-body expansion theory. This function correctly describes the configuration and dissociation energy of the AsH2(C2v，X2B1) radical. Two symmetrical saddle points have been found at (0160 nm，0296 nm) and (0296 nm，0160 nm)，respectively. And the barrier height is equal to 01512×4184 kJ/mol.
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