title: Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization.
abstract: 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.
authors.affiliation: Mathematics and Computer Science Division, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439 and Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, 1515 Dickey Drive, Emory University, Atlanta, Georgia 30322.
authors.forename: Zhen
authors.initials: Z
authors.lastname: Xie
authors.affiliation: Mathematics and Computer Science Division, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439 and Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, 1515 Dickey Drive, Emory University, Atlanta, Georgia 30322.
authors.forename: Joel M
authors.initials: JM
authors.lastname: Bowman