Subject: CCL: more recent water dimer (and hexamer) refs

From: [email-masked] (Bernd Hartke)
Date: Wed, 24 Jun 1998 19:21:41 +0200 (MES)

In reply to a question by Masao Masamura, for refs to the water dimer and BSSE,
E.Lewars supplied some dimer references. I would like to add the following
to his list:
   M.Schuetz et al., J.Chem.Phys. 107 (1997) 4597.
This study treats the dimer at the MP2 level with _very_ large basis sets
and explicitly discusses the influence of BSSE and other errors.

E.Lewars also pointed to a reference on the water hexamer (Chem Phys Letters 
1991, 176, 41-45). This work is by now slightly outdated, in particular it
arrives at a proposed global minimum that is qualitatively different from
later work using higher-level calculations (MP2 instead of HF-SCF), e.g.
 - C.J.Tsai and K.D.Jordan, Chem.Phys.Lett. 213 (1993) 181.
 - D.C.Clary et al., Nature 381 (1996) 501; J.Phys.Chem. 100 (1996) 18014.
Note that recent experimental work seems to be in agreement with the cage
structure found in these theoretical studies:
 - Saykally et al., J.Phys.Chem. A 101 (1997) 8995.
I should also mention that M.Schuetz, Prof. H.-J.Werner and myself have just
developed an improved NEMO potential that reproduces ab-initio MP2 energies
of all the important pentamer and hexamer minimum structures perfectly 
(including the cage). A paper on these results will be submitted in a few weeks.

Bernd Hartke

-- 
PD Dr. Bernd Hartke               e-mail: [email-masked]
Dep. of Theoretical Chemistry     e-mail: [email-masked]
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