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Critical assessment of density functional methods for study of proton transfer processes. (FHF)−

✍ Scribed by Zdzislaw Latajka; Yves Bouteiller; Steve Scheiner

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
420 KB
Volume
234
Category
Article
ISSN
0009-2614

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✦ Synopsis

Most variants of density functional theory (DFF) yield a proton transfer barrier in (F • • -H ---F)-which is considerably smaller than the best correlated conventional ab initio results, with a large polarized basis set. The agreement is best for DFT methods with nonlocal exchange and correlation functionals, especially hybrid approaches which mix Hartree-Fock and Slater exchange. For all methods investigated, there is a close inverse relationship between the height of the barrier and the optimized r(FH).

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