Article
Critical Assessment of Density Functional Methods for Study of Proton Transfer Processes (FHF)-
Chemical Physics letters
(1995)
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).
Keywords
- Assessment,
- Density,
- Function,
- proton,
- transfer,
- process,
- FHF
Disciplines
Publication Date
1995
Citation Information
Zdzisław Latajka, Y. Bouteiller and Steve Scheiner. "Critical Assessment of Density Functional Methods for Study of Proton Transfer Processes (FHF)-" Chemical Physics letters Vol. 234 (1995) Available at: http://works.bepress.com/steve_scheiner/281/