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Structures and potential energy functions of the ground states of YH,YD,YT molecules

Xu Yong-Qiang Peng Wei-Cheng Wu Hua

Structures and potential energy functions of the ground states of YH,YD,YT molecules

Xu Yong-Qiang, Peng Wei-Cheng, Wu Hua
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  • Received Date:  12 April 2011
  • Accepted Date:  06 May 2011
  • Published Online:  05 February 2012

Structures and potential energy functions of the ground states of YH,YD,YT molecules

  • 1. College of Physics and Electronic Information, Gannan Normal University, Ganzhou 341000, China
Fund Project:  Projected supported by the Science and Technology Program of the Education Bureau of Jiangxi Province, China (Grant No.GJJ10240).

Abstract: Using the density functional theory(B3LYP) method, the 6-311++G(3df,2pd), AUG-cc-PVTZ, AUG-cc-PVQZ basis sets for H and effective core potentials for Y, the energies, equilibrium structure and harmonic frequency of the ground states of YH(D,T) molecules are calculated. Based on the theory of atomic and molecular reaction statics, the reasonable dissociation limits of the ground states of YH(D,T) molecules are derived. By comparing the calculation results with the existing experimental and theoretical values, we find that the mixed basis sets LANL2TZ/AUG-cc-PVQZ are most suited for the calculation of the molecules. Consequently, the potential energy surfaces of the ground states of YH(D,T) molecules are scanned at the B3LYP/LANL2TZ/AUG-cc-PVQZ level of theory. The potential energy curves of the ground states of YH(D,T) molecules are obtained by the least square fitting to the Murrell-Sorbie potential energy function. The spectroscopic constants (Be, e, e, ee, De) and force constants ((f2, f3, f4)are calculated and compared with experimental results, indicating that the calculation results are in good agreement with the experimental data.

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