DOI: 10.1063/1.468959. A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2

A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2

10.1063/1.468959

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Nicholas, J. B., Fan, J., Wu, H., Colson, S. D., & Wang, L.-S. (1995). A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2. The Journal of Chemical Physics, 102(20), 8277â8280.

Authors 5

John B. Nicholas (first)
Jiawen Fan (additional)
Hongbin Wu (additional)
Steve D. Colson (additional)
Lai-Sheng Wang (additional)

References 20 Referenced 26

{'key': '2023070101373360800_r1'}
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10.1063/1.441393 / J. Chem. Phys. (1981)
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10.1021/ja00195a008 / J. Am. Chem. Soc. (1989)
10.1016/0009-2614(94)87102-7 / Chem. Phys. Lett. (1994)
10.1016/0166-1280(92)87101-5 / J. Mol. Struct. (1992)
{'key': '2023070101373360800_r10', 'first-page': '11', 'volume': '98', 'year': '1994', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. (1994)
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{'key': '2023070101373360800_r12'}
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{'key': '2023070101373360800_r19', 'first-page': '786', 'volume': '37', 'year': '1988', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1988)
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:13 a.m.)
Deposited	2 years, 2 months ago (June 30, 2023, 9:39 p.m.)
Indexed	1 year, 1 month ago (Aug. 1, 2024, 8:49 p.m.)
Issued	30 years, 3 months ago (May 22, 1995)
Published	30 years, 3 months ago (May 22, 1995)
Published Print	30 years, 3 months ago (May 22, 1995)

Funders 0

None

BibTeX

@article{Nicholas_1995, title={A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2}, volume={102}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.468959}, DOI={10.1063/1.468959}, number={20}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Nicholas, John B. and Fan, Jiawen and Wu, Hongbin and Colson, Steve D. and Wang, Lai-Sheng}, year={1995}, month=may, pages={8277–8280} }

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