Critical Assessment of Density Functional Methods for Study of Proton Transfer Processes (FHF)-
Document Type
Article
Journal/Book Title
Chemical Physics Letters
Publication Date
3-1995
Publisher
Elsevier
Volume
234
Issue
1-3
First Page
159
Last Page
164
Abstract
Most variants of density functional theory (DFT) 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 optimized r(FH).
Recommended Citation
Latajka, Zdzisław; Bouteiller, Yves; and Scheiner, Steve, "Critical Assessment of Density Functional Methods for Study of Proton Transfer Processes (FHF)-" (1995). Chemistry and Biochemistry Faculty Publications. Paper 564.
https://digitalcommons.usu.edu/chem_facpub/564
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