Abstract
We present a semiglobal potential energy surface for HF dimer that should be especially realistic in the vicinity of the two equivalent hydrogen-bonded-complex geometries and the transition state separating them. It is based on fits to 106 correlated calculations and 378 SCF calculations of the energy of the planar complex plus a separate fit to the empirical out-of-plane bending potential of Barton and Howard at a sequence of geometries along the minimum energy path for the degenerate rearrangement connecting the two minima.
Original language | English (US) |
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Pages (from-to) | 1786-1796 |
Number of pages | 11 |
Journal | The Journal of chemical physics |
Volume | 88 |
Issue number | 3 |
DOIs | |
State | Published - 1988 |