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Structures and potential energy functions of the ground states of BeH, BeD, BeT molecules

Xu Mei Wang Rong-Kai Linghu Rong-Feng Yang Xiang-Dong

Structures and potential energy functions of the ground states of BeH, BeD, BeT molecules

Xu Mei, Wang Rong-Kai, Linghu Rong-Feng, Yang Xiang-Dong
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  • Received Date:  11 May 2006
  • Accepted Date:  14 June 2006
  • Published Online:  05 January 2007

Structures and potential energy functions of the ground states of BeH, BeD, BeT molecules

  • 1. (1)贵州师范大学理学院,贵阳 550001; (2)四川大学原子与分子物理研究所,成都 610065

Abstract: In this paper,the structures and potential energy functions of the ground states of BeH, BeD, BeT molecules are investigated by quantum mechanical ab initio method in the level of QCISD(T)/aug-cc-pVTZ and CCSD(T)/6-311++G(3df,2pd). The spectroscopic data, ωe,ωeχe,Be,αe and De for the ground states obtained from the calculation are in good agreement with the data from experiment. It indicates that the potential energy functions of BeH, BeD, BeT can be expressed by the corrected Murrell-Sorbie functions.

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