An analytic representation of the six-dimensional potential energy surface of hydrogen fluoride dimer

Gene C. Hancock, Donald G Truhlar, Clifford E. Dykstra

Research output: Contribution to journalArticlepeer-review

54 Scopus citations

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 languageEnglish (US)
Pages (from-to)1786-1796
Number of pages11
JournalThe Journal of chemical physics
Volume88
Issue number3
DOIs
StatePublished - Jan 1 1988

Fingerprint Dive into the research topics of 'An analytic representation of the six-dimensional potential energy surface of hydrogen fluoride dimer'. Together they form a unique fingerprint.

Cite this