Open AccessA combined density functional theoretical and photoelectron spectroscopic study of Ge2O2
Author(s) -
John B. Nicholas,
Jiawen Fan,
Hongbin Wu,
Steve D. Colson,
LaiSheng Wang
Publication year - 1995
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.468959
Subject(s) - density functional theory , electron affinity (data page) , homo/lumo , chemistry , x ray photoelectron spectroscopy , adiabatic process , atomic physics , molecular physics , photoemission spectroscopy , molecular vibration , molecule , computational chemistry , nuclear magnetic resonance , physics , organic chemistry , thermodynamics
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.
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