A canonical approach to generate multidimensional potential energy surfaces

Rivera-Rivera, Luis A.

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https://hdl.handle.net/2142/96989 Copy

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.

Issue Date

2017-06-21

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/96989

DOI

https://doi.org/10.15278/isms.2017.WI01

Copyright and License Information

Copyright 2017 Luis A. Rivera-Rivera

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