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Keld L. Bak

Comparison of local, nonlocal, and hybrid density functionals using vibrational absorption and circular dichroism spectroscopy

Research output: Contribution to book/anthology/report/proceedingArticle in proceedingsResearchpeer-review

  • PJ Stephens
  • ,
  • FJ Devlin
  • ,
  • CS Ashvar
  • ,
  • KL Bak
  • PR Taylor
  • ,
  • MJ FRISCH

Ab initio calculations of vibrational unpolarized absorption and circular dichroism spectra of 6,8-dioxabicyclo[3.2.1] octane are reported. The harmonic force field is calculated via Density Functional Theory using three density functionals: LSDA, BLYP, B3LYP. The basis set is 6-31G* Spectra calculated using the hybrid B3LYP functional give the best agreement with experimental spectra, demonstrating that this functional is superior in accuracy to the BLYP and LSDA functionals.

Original languageEnglish
Title of host publicationCHEMICAL APPLICATIONS OF DENSITY-FUNCTIONAL THEORY
EditorsBB Laird, RB Ross, T Ziegler
Number of pages9
PublisherAMER CHEMICAL SOC
Publication year1996
Pages105-113
ISBN (print)0-8412-3403-5
Publication statusPublished - 1996
EventConference on Chemical Applications of Density-Functional Theory, at the 209th National Meeting of the American-Chemical-Society - ANAHEIM, Canada
Duration: 2 Apr 19956 Apr 1995

Conference

ConferenceConference on Chemical Applications of Density-Functional Theory, at the 209th National Meeting of the American-Chemical-Society
LandCanada
ByANAHEIM
Periode02/04/199506/04/1995
SeriesA C S Symposium Series
Volume629
ISSN0097-6156

    Research areas

  • PROPYLENE-OXIDE

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