Structure and potential energy function of the ground state of GaH(D,T) | Zendy

Wang Qing-Mei | Zendy; Ren Ting-Qi | Zendy; Zhu Ji-Liang | Zendy

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Structure and potential energy function of the ground state of GaH(D,T)

Author(s) -

Wang Qing-Mei,

Ren Ting-Qi,

Zhu Ji-Liang

Publication year - 2009

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.58.5270

Subject(s) - ground state , ab initio , statics , dissociation (chemistry) , bond dissociation energy , potential energy , quantum , atomic physics , physics , thermodynamics , chemistry , quantum mechanics

In this paper,the structure and dissociation energy of the ground state of GaH D,T is investigated by quantum mechanical ab initio method in the QCISD/6-311++G3df,3pd and QCISDT/6-311++G3df,3pd level. Based on the theory of atomic and molecular statics, the dissociation limit for the ground state X1Σ+　of GaH D,T is derived. The potential energy curve and relevant optical constants of this state are obtained by least square fitting to the Murrell-Sorbie function. All calculation results are in good agreement with the experimental data.

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