title: Global Potential Energy Surfaces with Correct Permutation Symmetry by Multiconfiguration Molecular Mechanics.
abstract: In the framework of the previously developed multiconfiguration molecular mechanics (MCMM) method, we present a new algorithm for constructing global potential energy surfaces that are invariant with respect to the exchange of identical nuclei. We illustrate the new algorithm by its application to the HOH' ' + H' → OH + H'H' ', OH' + HH' ', OH' ' + HH', HOH' + H' ', and H' 'OH' + H reactions. As part of the MCMM methodology, the new scheme can be used to generate multidimensional global PESs for both small and large systems where a few reaction pathways need to be treated as symmetrically equivalent.
authors.affiliation: Chemistry Department and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431.
authors.forename: Oksana
authors.initials: O
authors.lastname: Tishchenko
authors.affiliation: Chemistry Department and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431.
authors.forename: Donald G
authors.initials: DG
authors.lastname: Truhlar