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Chemical applications of density functional theory: F−3 anion dissociation (F−3 → F2 + F−)

✍ Scribed by Carlos Sosa; Chengteh Lee; George Fitzgerald; Robert A. Eades

Book ID
103030202
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
588 KB
Volume
211
Category
Article
ISSN
0009-2614

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✦ Synopsis

The molecular structure and binding energies have been computed for Fz and FT. Local spin density (LSD) calculations were performed with the LSD Dirac exchange functional and with the Vosko, Wilk and Nusair correlation energy functional (VWN). Non-local corrections were estimated with different exchange-correlation energy functionals. The equilibrium bond lengths are within 0.01 to 0.03 8, of wave function-based ab initio results. Dissociation energies appear to be overestimated within the local density approximation. Density functional methods predict the F, anion to be bound by about SO.Of 5 kcal/mol. Vibrational frequencies were computed with VWN, LYP, B-P, B-LYP and PW energy functionals.

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