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Structures and vibrational frequencies of FOOF and FONO using density functional theory

✍ Scribed by Roger D. Amos; Christopher W. Murray; Nicholas C. Handy

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 485 KB
Volume: 202
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)90036-z

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✦ Synopsis

Calculations of the equilibrium structure and vibrational frequencies of FOOF using the local density approximation are in good agreement with experimental results. However using a theoretically more accurate gradient corrected (non-local) density functional produces a worse structure. Three isomers of FONO are also studied. The geometry of Czv isomer FN02 is predicted accurately by the local density approximation, with gradient corrected functions again giving a poorer structure, but better vibrational frequencies. The structure of the trans-isomer of FONO is in agreement with recent coupled cluster studies, however calculations on cis-FONO disagree with the coupled cluster results, but may be in better agreement with the experimental geometry.

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