A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2
- 22 May 1995
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 102 (20) , 8277-8280
- https://doi.org/10.1063/1.468959
Abstract
We study Ge2O2 and Ge2O−2 with density functional theory (DFT) and photoelectron spectroscopy (PES). We find that Ge2O2 is a rhombus (D2h), closed-shell molecule with a large HOMO-LUMO gap. The PES spectrum of Ge2O−2 is obtained at four detachment photon energies: 1064, 532, 355, and 266 nm. Vibrational structure is resolved at the lowest photon energy with a single progression and a frequency of 400 (60) cm−1. The experimental adiabatic electron affinity is obtained to be 0.625 (0.050) eV for Ge2O2. The calculated vertical and adiabatic electron affinities and the HOMO-LUMO gap are in good agreement with the experimental values. The calculated totally symmetric vibrational mode of Ge2O2 (335 cm−1) is in reasonable agreement with the observed vibration and represents a Ge–Ge breathing motion.Keywords
This publication has 16 references indexed in Scilit:
- FeCn− and FeCnH− (n=3,4): A photoelectron spectroscopic and density functional studyThe Journal of Chemical Physics, 1995
- Gas-phase characterization of the neutral and cationic Si2O2 molecules. A combined experimental and ab initio studyChemical Physics Letters, 1994
- Ab initio study on the Al2O, Al2O2, Si2O2 and AlSiO2 oxides and on the LiAlO2 and NaAlO2 moleculesJournal of Molecular Structure: THEOCHEM, 1992
- Structure of silicon monoxide dimer: a comparison between aluminum monofluoride dimer, silicon monoxide dimer, and phosphorus mononitride dimer. Matrix infrared investigation and ab initio calculationJournal of the American Chemical Society, 1989
- A b i n i t i o quantum chemical study of the dimerization of silicon monoxideThe Journal of Chemical Physics, 1984
- Magnetic field paralleliser for 2π electron-spectrometer and electron-image magnifierJournal of Physics E: Scientific Instruments, 1983
- A spectroscopic study of intermediates in the condensation of refractory smokes: Matrix isolation experiments of SiOThe Journal of Chemical Physics, 1981
- Matrix Isolation Studies of Group IV Oxides. II. Infrared Spectra and Structures of GeO, Ge2O2, Ge3O3, and Ge4O4The Journal of Chemical Physics, 1970
- Matrix Isolation Studies of Group-IV Oxides. I. Infrared Spectra and Structures of SiO, Si2O2, and Si3O3The Journal of Chemical Physics, 1969
- Investigation of Inorganic Systems at High Temperature by Mass SpectrometryAngewandte Chemie International Edition in English, 1967