University of Illinois Urbana-Champaign

Application Of Fourth Order Vibrational Perturbation Theory With Analytic Hartree-fock Force Fields

Gong, Justin Z

Content Files
RC05_Abstract.pdf
RC05_Abstract.txt
RC05_Presentation.pptx

Permalink

https://hdl.handle.net/2142/51106

Description

Title
Application Of Fourth Order Vibrational Perturbation Theory With Analytic Hartree-fock Force Fields
Author(s)
Gong, Justin Z
Contributor(s)
  • Stanton, John F.
  • Matthews, Devin A.
Issue Date
2014-06-19
Keyword(s)
Theory and Computation
Date of Ingest
  • 2014-09-17T16:56:08Z
  • 2015-04-14T18:38:18Z
Abstract
Fourth-Order Rayleigh-Schrodinger Perturbation Theory (VPT4) is applied to a series of small molecules. The quality of results have been shown to be heavily dependent on the quality of the quintic and sextic force constants used and that numerical sextic force constants converge poorly and are unreliable for VPT4. Using analytic Hartree-Fock force constants, it is shown that these analytic higher-order force constants are comparable to corresponding force constants from numerical calculations at a higher level of theory. Calculations show that analytic Hartree-Fock sextic force constants are reliable and can provide good results with Fourth-Order Rayleigh-Schrodinger Perturbation Theory.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
English
Permalink
http://hdl.handle.net/2142/51106
DOI
https://doi.org/10.15278/isms.2014.RC05
Copyright and License Information
Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

Owning Collections

Abstracts & Presentations - 2014 International Symposium on Molecular Spectroscopy PRIMARY