Tungsten carbide revisited

New anion photoelectron spectrum and density functional theory calculations

David Rothgeb, Ekram Hossain, Caroline Chick Jarrold

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

A new anion photoelectron (PE) spectrum of WC- is presented and analyzed using existing and new calculations. This spectrum is different from the PE spectrum previously published [X. Li et al., J. Chem. Phys. 111, 2464 (1999)], which we suggest was actually the PE spectrum of W-. The ground anion state is determined by calculations and comparison with spectral features to be the 2Δ3/2 state. The 3Δ1 - 2Δ3/2transition is observed at an electron binding energy of 2.155 eV, which corresponds to the adiabatic electron affinity of WC. The bond length of the anion is determined to be 1.771(5) Å. A number of spectral assignments corresponding to both excited anion and neutral states are made based on previously obtained fluorescence spectra [S. M. Sickafoose et al., J. Chem. Phys. 116, 993 (2002)] and density functional theory calculations.

Original languageEnglish (US)
Article number114304
JournalJournal of Chemical Physics
Volume129
Issue number11
DOIs
StatePublished - 2008
Externally publishedYes

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tungsten carbides
Photoelectrons
Density functional theory
Anions
photoelectrons
density functional theory
anions
Electron affinity
Bond length
Binding energy
electron affinity
Fluorescence
binding energy
tungsten carbide
Electrons
fluorescence
electrons

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Tungsten carbide revisited : New anion photoelectron spectrum and density functional theory calculations. / Rothgeb, David; Hossain, Ekram; Jarrold, Caroline Chick.

In: Journal of Chemical Physics, Vol. 129, No. 11, 114304, 2008.

Research output: Contribution to journalArticle

Rothgeb, David ; Hossain, Ekram ; Jarrold, Caroline Chick. / Tungsten carbide revisited : New anion photoelectron spectrum and density functional theory calculations. In: Journal of Chemical Physics. 2008 ; Vol. 129, No. 11.
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