TY - JOUR
T1 - Tungsten carbide revisited
T2 - New anion photoelectron spectrum and density functional theory calculations
AU - Rothgeb, David
AU - Hossain, Ekram
AU - Jarrold, Caroline Chick
PY - 2008
Y1 - 2008
N2 - 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.
AB - 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.
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U2 - 10.1063/1.2976342
DO - 10.1063/1.2976342
M3 - Article
C2 - 19044957
AN - SCOPUS:52349102159
SN - 0021-9606
VL - 129
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 11
M1 - 114304
ER -