“Inverted” CO molecules on NaCl(100): a quantum mechanical study
Author:
Affiliation:
1. Theoretical Chemistry
2. Institute of Chemistry
3. University of Potsdam
4. 14476 Potsdam
5. Germany
Abstract
Inverted (“O-down”) CO adsorbates on NaCl(100), recently observed experimentally after IR vibrational excitation (Lau et al., Science, 2020, 367, 175–178), are characterized using periodic DFT and a quantum mechanical description of vibrations.
Funder
Deutsche Forschungsgemeinschaft
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05198E
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1. Infra-red spectra and spectral shifts of CO adsorbed on evaporated alkali-halides. Part 1.—Films of sodium salts
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5. CO2 laser-induced desorption of benzotrifluoride from NaCl(100) and C-film-NaCl(100)
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