Open AccessA method of fitting shell model interatomic potential for H2 molecule from electronic structure data
Author(s) -
Xun Wang,
Yanxia Liu,
Yuehua Wang,
Zhuang Ma,
Shan Ya-Na,
Jingyu Wang
Publication year - 2009
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.58.35
Subject(s) - interatomic potential , diatomic molecule , electronic structure , ionic bonding , molecule , materials science , atomic physics , molecular dynamics , molecular physics , ion , computational chemistry , physics , chemistry , quantum mechanics
The shell model interionic and interatomic potentials are widely used to perform atomistic simulations of ionic crystals. The parameters of the potentials are obtained by fitting the data from measurements and/or electronic structure calculations of the crystal discussed. A new method of fitting shell model interatomic potential is presented for diatomic molecule from electronic structure data obtained by quantum chemical ab initio calculation in the paper. And the shell model interatomic potential for H is fitted from the electronic structure data of H2 molecule for example. To examine the method, the interatomic potential and force of H+2 molecular ion are calculated from the potential functions. The results demonstrate that the proposed new fitting procedure shows a fairly good feasibility to the shell model potential for covalent bond molecule.