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Density functional theory calculations of molecular structures and harmonic vibrational frequencies using hybrid density functionals

✍ Scribed by J.W. Finley; P.J. Stephens


Book ID
113258750
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
801 KB
Volume
357
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES


Structures and vibrational frequencies o
✍ Roger D. Amos; Christopher W. Murray; Nicholas C. Handy πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 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