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Article
Critical Assessment of Density Functional Methods for Study of Proton Transfer Processes (FHF)-
Chemical Physics letters (1995)
  • Zdzisław Latajka
  • Y. Bouteiller
  • Steve Scheiner, Utah State University
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/