The Journal of Chemical Physics · 2006 · 21 citations · 42 references
Natural SciencesChemistryPhysicsCondensed Matter PhysicsSpectroscopic AnalysisSpectroscopyElectronic Band StructureElectronic SpectroscopyElectronic StructureElectronic Structure Of SolidsInorganic SpectroscopyPhotoelectron SpectroscopyElectron AffinityElectronic Structure DeterminationFranck-condon AnalysisGround State PropertiesGround StatesPhotoelectron Spectroscopy SimulationSpectroscopic CharacterizationTwo-photon Photoemission Spectroscopy
Anion photoelectron spectra of Ga(2)N(-) were measured at photodetachment wavelengths of 416 nm(2.978 eV), 355 nm(3.493 eV), and 266 nm(4.661 eV). Both field-free time-of-flight and velocity-map imaging methods were used to collect the data. The field-free time-of-flight data provided better resolution of the features, while the velocity-map-imaging data provided more accurate anisotropy parameters for the peaks. Transitions from the ground electronic state of the anion to two electronic states of the neutral were observed and analyzed with the aid of electronic structure calculations and Franck-Condon simulations. The ground-state band was assigned to a transition between linear ground states of Ga(2)N(-)(X (1)Sigma(g) (+)) and Ga(2)N(X (2)Sigma(u) (+)), yielding the electron affinity of Ga(2)N, 2.506+/-0.008 eV. Vibrationally resolved features in the ground-state band were assigned to symmetric and antisymmetric stretch modes of Ga(2)N, with the latter allowed by vibronic coupling to an excited electronic state. The energy of the observed excited neutral state agrees with that calculated for the A (2)Pi(u) state, but the congested nature of this band in the photoelectron spectrum is more consistent with a transition to a bent neutral state.
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A new mixing of Hartree–Fock and local density-functional theories
Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.4K citations
Natural Sciences, Chemistry, Physics +11