Structures and vibrational frequencies o
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Roger D. Amos; Christopher W. Murray; Nicholas C. Handy
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Article
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1993
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Elsevier Science
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English
β 485 KB
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