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

Xu Mei | Zendy; Wang Rong-Kai | Zendy; Linghu Rong-Feng | Zendy; Yang Xiang-Dong | Zendy

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

Author(s) -

Xu Mei,

Wang Rong-Kai,

Linghu Rong-Feng,

Yang Xiang-Dong

Publication year - 2007

Publication title -

acta physica sinica

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.

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