A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2

doi:10.1063/1.468959

Title: A combined density functional theoretical and photoelectron spectroscopic study of Ge ₂O ₂

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Abstract

We study Ge ₂O ₂ and Ge ₂O ^– ₂ with density functional theory (DFT) and photoelectron spectroscopy (PES). We find that Ge ₂O ₂ is a rhombus (D2h), closed–shell molecule with a large HOMO–LUMO gap. The PES spectrum of Ge ₂O ^– 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 Ge ₂O ₂. 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 Ge ₂O ₂ (335 cm ^–1) is in reasonable agreement with the observed vibration and represents a Ge–Ge breathing motion.

Authors:

Nicholas, John B. ^[1]; Fan, Jiawen ^[1]; Wu, Hongbin ^[2]; Colson, Steve D. ^[1]; Wang, Lai‐Sheng ^[3]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Washington State Univ., Richland, WA (United States)
Washington State Univ., Richland, WA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Publication Date:: 1998-06-04

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

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                    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: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: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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Title: A combined density functional theoretical and photoelectron spectroscopic study of Ge 2O 2

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Title: A combined density functional theoretical and photoelectron spectroscopic study of Ge ₂O ₂