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Structure and potential energy function of the ground state (X2Π) of OH

Fan Xiao-Wei Geng Zhen-Duo Zhang Yan-Song

Structure and potential energy function of the ground state (X2Π) of OH

Fan Xiao-Wei, Geng Zhen-Duo, Zhang Yan-Song
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  • Received Date:  15 March 2005
  • Accepted Date:  21 June 2005
  • Published Online:  20 December 2005

Structure and potential energy function of the ground state (X2Π) of OH

  • 1. 河南师范大学物理系,新乡 453007

Abstract: The equilibrium structure, harmonic frequency and dissociation energy of the ground state of OH are calculated using density functional theory (B3LYP) method and quadratic CI method including single, double and triple substitutions (QCISD(T)). Based on the theory of atomic and molecular statics, the reasonable dissociation limit for the ground state (X2Π) of OH is derived. The potential energy curve and relevant optical constants of this state are obtained by least square fitting to the Murrell-Sorbie function. All calculation results are in good agreement with the experimental data.

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