From: David Woon <[email-masked]>
Date: Mon, 24 Apr 1995 10:50:54 -0700

The problem is that in the gas phase, HF will dissociate to H + F.
Dissociation into H+ + F- costs E(IP of H) - E(EA) and amounts to
several eV or more for most diatomics (IP=ionization potential; EA=
electron affinity).  The ions are only more stable relative to the the
atoms in solution.  You could try doing the dissociation with a solva-
tion reaction field turned on (Gaussian lets you do this, for example),
but I couldn't predict how reasonable this with be.  I suspect getting
the right charges will require explicit quantum mechanical treatment
of the first solvation shell.

You may find our recent work on the dissociation of alkali halides to
be of interest [DE Woon & TH Dunning, Jr., JACS 117, 1090 (1995)].

David E. Woon                    |     [email-masked]
Molecular Research Institute     |  or [email-masked]
845 Page Mill Road               |     (415)424-9924 (voice)
Palo Alto, CA 94304              |     (415)424-9501 (fax)

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