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Investigations on molecular structure and analytic potential energy function of the AsH(X3Σ-) and AsH2(C2v,X2B1) radicals

Sun Jin-Feng Zhu Zun-Lüe Liu Yu-Fang Shi De-Heng Liu Hui

Investigations on molecular structure and analytic potential energy function of the AsH(X3Σ-) and AsH2(C2v,X2B1) radicals

Sun Jin-Feng, Zhu Zun-Lüe, Liu Yu-Fang, Shi De-Heng, Liu Hui
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  • Received Date:  10 March 2009
  • Accepted Date:  14 April 2009
  • Published Online:  15 January 2010

Investigations on molecular structure and analytic potential energy function of the AsH(X3Σ-) and AsH2(C2v,X2B1) radicals

  • 1. (1)河南师范大学物理与信息工程学院,新乡 453007; (2)空军第一航空学院基础部,信阳 464000; (3)信阳师范学院物理电子工程学院,信阳 464000

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 01508 nm for the equilibrium bond length RAs-H,912231° for the bond angle ∠HAsH,28795 eV for the dissociation energy De(HAs-H) and 10133361 cm-1,22251347 cm-1 and 22337565 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 (0160 nm,0296 nm) and (0296 nm,0160 nm),respectively. And the barrier height is equal to 01512×4184 kJ/mol.

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