Density functional theory orbital energies for predicting ionization energies

Ulrike Salzner*, Roi Baer

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 Scopus citations

Abstract

The range-separated Baer-Neuhauser-Livshits functional with optimized range-separation parameter γ was employed to predict ionization energies of alkanes and oligothiophenes. For all systems negative orbital energies of neutral species are consistent with explicitly calculated states of cations. For σ-systems excellent agreement with experiment is obtained while for conjugated π-systems IPs are underestimated.

Original languageAmerican English
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
Pages1257-1260
Number of pages4
DOIs
StatePublished - 2012
EventInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009 - Rhodes, Greece
Duration: 29 Sep 20094 Oct 2009

Publication series

NameAIP Conference Proceedings
Volume1504
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

ConferenceInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
Country/TerritoryGreece
CityRhodes
Period29/09/094/10/09

Keywords

  • conducting oligomers
  • density functional theory
  • ionization potentials
  • orbital energies
  • split-range functionals
  • time-dependent density functional theory

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