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Title: A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2

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. Here, 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.

Authors:
 [1];  [1];  [2];  [1];  [3]
+ Show Author Affiliations
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  2. Washington State Univ., Richland, WA (United States)
  3. Washington State Univ., Richland, WA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
46435
Grant/Contract Number:  
AC06-76RL01830
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 102; Journal Issue: 20; Other Information: PBD: 22 May 1995; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; GERMANIUM OXIDES; ELECTRONIC STRUCTURE; MOLECULAR CLUSTERS; PHOTOELECTRON SPECTROSCOPY; VIBRATIONAL STATES; AFFINITY; ANIONS; SYMMETRY

Citation Formats

Nicholas, John B., Fan, Jiawen, Wu, Hongbin, Colson, Steve D., and Wang, Lai‐Sheng. A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2. United States: N. p., 1998. Web. doi:10.1063/1.468959.
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Nicholas, John B., Fan, Jiawen, Wu, Hongbin, Colson, Steve D., & Wang, Lai‐Sheng. A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2. United States. doi:https://doi.org/10.1063/1.468959
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Nicholas, John B., Fan, Jiawen, Wu, Hongbin, Colson, Steve D., and Wang, Lai‐Sheng. Thu . "A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2". United States. doi:https://doi.org/10.1063/1.468959. https://www.osti.gov/servlets/purl/46435.
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@article{osti_46435,
title = {A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2},
author = {Nicholas, John B. and Fan, Jiawen and Wu, Hongbin and Colson, Steve D. and Wang, Lai‐Sheng},
abstractNote = {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. Here, 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.},
doi = {10.1063/1.468959},
journal = {Journal of Chemical Physics},
number = 20,
volume = 102,
place = {United States},
year = {1998},
month = {6}
}
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Journal Article:
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DOI:  https://doi.org/10.1063/1.468959
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Cited by: 21 works
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Figures / Tables:

Figure 1 Figure 1: The photoelectron spectra of Ge$_2$O$_2^-$ at four different detachment photon energies.
All figures and tables (3 total)
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Works referenced in this record:

A multicenter numerical integration scheme for polyatomic molecules
journal, February 1988

  • Becke, A. D.
  • The Journal of Chemical Physics, Vol. 88, Issue 4
  • DOI: 10.1063/1.454033

Investigation of Inorganic Systems at High Temperature by Mass Spectrometry
journal, July 1967

  • Drowart, J.; Goldfinger, P.
  • Angewandte Chemie International Edition in English, Vol. 6, Issue 7
  • DOI: 10.1002/anie.196705811

Magnetic time‐of‐flight photoelectron spectrometer for mass‐selected negative cluster ions
journal, November 1987

  • Cheshnovsky, O.; Yang, S. H.; Pettiette, C. L.
  • Review of Scientific Instruments, Vol. 58, Issue 11
  • DOI: 10.1063/1.1139475

Matrix Isolation Studies of Group IV Oxides. II. Infrared Spectra and Structures of GeO, Ge 2 O 2 , Ge 3 O 3 , and Ge 4 O 4
journal, January 1970

  • Ogden, J. S.; Ricks, M. J.
  • The Journal of Chemical Physics, Vol. 52, Issue 1
  • DOI: 10.1063/1.1672690

Ab initio study on the Al2O, Al2O2, Si2O2 and AlSiO2 oxides and on the LiAlO2 and NaAlO2 molecules
journal, January 1992

A local exchange-correlation potential for the spin polarized case. i
journal, July 1972

A spectroscopic study of intermediates in the condensation of refractory smokes: Matrix isolation experiments of SiO
journal, February 1981

  • Khanna, R. K.; Stranz, D. D.; Donn, B.
  • The Journal of Chemical Physics, Vol. 74, Issue 4
  • DOI: 10.1063/1.441393

Gas-phase characterization of the neutral and cationic Si2O2 molecules. A combined experimental and ab initio study
journal, August 1994

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980

  • Vosko, S. H.; Wilk, L.; Nusair, M.
  • Canadian Journal of Physics, Vol. 58, Issue 8
  • DOI: 10.1139/p80-159

Magnetic field paralleliser for 2π electron-spectrometer and electron-image magnifier
journal, April 1983

A b i n i t i o quantum chemical study of the dimerization of silicon monoxide
journal, May 1984

  • Snyder, Lawrence C.; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 80, Issue 10
  • DOI: 10.1063/1.446577

FeC n − and FeC n H − ( n =3,4): A photoelectron spectroscopic and density functional study
journal, February 1995

  • Fan, Jiawen; Lou, Liang; Wang, Lai‐Sheng
  • The Journal of Chemical Physics, Vol. 102, Issue 7
  • DOI: 10.1063/1.468646

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
journal, October 1955

  • Mulliken, R. S.
  • The Journal of Chemical Physics, Vol. 23, Issue 10
  • DOI: 10.1063/1.1740588

An all‐electron numerical method for solving the local density functional for polyatomic molecules
journal, January 1990

  • Delley, B.
  • The Journal of Chemical Physics, Vol. 92, Issue 1
  • DOI: 10.1063/1.458452

Matrix Isolation Studies of Group‐IV Oxides. I. Infrared Spectra and Structures of SiO, Si 2 O 2 , and Si 3 O 3
journal, November 1969

  • Anderson, J. S.; Ogden, J. S.
  • The Journal of Chemical Physics, Vol. 51, Issue 10
  • DOI: 10.1063/1.1671778
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    Works referencing / citing this record:

    Electronic structure of small copper oxide clusters: From Cu 2 O to Cu 2 O 4
    journal, March 1996

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      Figure 1 (p. 3)figure
      Table I (p. 3)table
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