Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization.
Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization.
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DOI：
10.1021/ct9004917
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发表时间：
2010-01
影响因子：
5.5
通讯作者：
Zhen Xie;J. Bowman
中科院分区：
文献类型：
--
作者：
Zhen Xie;J. Bowman
We describe a procedure to develop a fitting basis for molecular potential energy surfaces (PESs) that is invariant with respect to permutation of like atoms. The method is based on a straightforward symmetrization of a primitive monomial basis and illustrated for several classes of molecules. A numerically efficient method to evaluate the resulting expression for the PES is also described. The fitting basis is used to obtain a new PES for H3O(+) based on roughly 62 000 ab initio energies.
