Open AccessStructures and potential energy functions of the ground states of BeH, BeD, BeT molecules
Author(s) -
Xu Mei,
Wang Rong-Kai,
Linghu Rong-Feng,
Xiangdong Yang
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.56.769
Subject(s) - ab initio , potential energy , atomic physics , molecule , physics , quantum , energy (signal processing) , materials science , quantum mechanics
In this paperthe 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(3df2pd). The spectroscopic data, ωeωeχeBeαe 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.