Author:
Xu Mei ,Wang Rong-Kai ,Linghu Rong-Feng ,Yang Xiang-Dong ,
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.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
Cited by
7 articles.
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