Files in this item

FilesDescriptionFormat

application/pdf

application/pdf2280.pdf (16kB)
(no description provided)PDF

Description

Title:A CANONICAL APPROACH TO GENERATE MULTIDIMENSIONAL POTENTIAL ENERGY SURFACES
Author(s):Rivera-Rivera, Luis A.
Contributor(s):Lucchese, Robert R.; Walton, Jay R.
Subject(s):Theory and Computation
Abstract:Previously adaptions of canonical approaches were applied to algebraic forms of the classic Morse, Lennard-Jones, and Kratzer potentials. Using the classic Morse, Lennard-Jones, or Kratzer potential as reference, inverse canonical transformations allow the accurate generation of Born-Oppenheimer potentials for H$_2$$^+$ ion, neutral covalently bound H$_2$, van der Waals bound Ar$_2$, and the hydrogen bonded 1-dimensional dissociative coordinate in water dimer. This methodology is now extending to multidimensional potential energy surfaces, and as a proof-of-concept, it is applied to the 3-dimensional water molecule potential surface. Canonical transformations previously developed for diatomic molecules are used to construct accurate approximations to the 3-dimensional potential surface of the water molecule from judiciously chosen 1-dimensional planar slices that are shown to have the same canonical shape as the classical Lennard-Jones potential curve. Spline interpolation is then used to piece together the 1-dimensional canonical potential curves, to obtain the full 3-dimensional potential surface of water molecule with a relative error less than 0.008.
Issue Date:6/21/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/96989
DOI:10.15278/isms.2017.WI01
Date Available in IDEALS:2017-07-27


This item appears in the following Collection(s)

Item Statistics