A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters
- 15 November 1997
- journal article
- review article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 18 (14) , 1695-1719
- https://doi.org/10.1002/(sici)1096-987x(19971115)18:14<1695::aid-jcc1>3.0.co;2-f
Abstract
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This publication has 192 references indexed in Scilit:
- Thermodynamic Calculations for Reactions Involving Hydrogen Halide Polymers, Ions and Lewis Acid Adducts. 1. Polyfluorohydrogenate(1-) Anions (HnFn+1-), Polyfluorohydrogen(I) Cations (Hn+1Fn+), and Hydrogen Fluoride Polymers (HF)nInorganic Chemistry, 1995
- Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in WaterThe Journal of Physical Chemistry, 1995
- Determining and extending the domain of exchange and correlation functionalsInternational Journal of Quantum Chemistry, 1995
- Introductory lecture. Probing potential-energy surfaces via high-resolution IR laser spectroscopyFaraday Discussions, 1994
- Observation of a series of degenerate cyclic double, triple, and quadruple proton transfers in solid pyrazolesJournal of the American Chemical Society, 1992
- The accurate calculation of dipole moments and dipole polarizabilities using Gaussian‐based density functional methodsInternational Journal of Quantum Chemistry, 1992
- Vibrationally induced dynamics in hydrogen-bonded complexesAccounts of Chemical Research, 1990
- The calculation of nuclear spin coupling constants from Ab Initio wavefunctionsJournal of Magnetic Resonance (1969), 1969
- Fluorine and Proton NMR Study of Gaseous Hydrogen FluorideThe Journal of Chemical Physics, 1968
- NMR of hydrogen fluoride in the gas phaseRecueil des Travaux Chimiques des Pays-Bas, 1968