Subject: water

From: Michael A. Lee <[email-masked]>
Date: Tue, 8 Nov 94 16:50:22 -0700

Hi,
If you have trouble getting the coodinates that you need,  I can
look up the address of the "water science network" and possibly
someone there can help you.
Mike
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Ashwin Dinakar wrote:
>               Iam looking for some references(experimental) on the
> coordinates for water-dimer. I would appreciate it if your replies are sent
> directly to me and I will summarize all the responses.
At least back in '85 when I did my thesis on ab initio H-bond
calculations, the relevant references were:

Gas-phase water geometry:  E. Hirota, et al., J. Mol. Spectroscopy 49,
251 (1974).
 
Gas-phase water H-bonded dimer geometry:  T.R. Dyke, K.M. Mack, and J.S.
Muenter, J. Chem. Phys. 66, 498 (1977).

Hope this helps.  Good luck!

Wally
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Walter E. Reiher III, Ph.D.                            [email-masked]
Consultant in Computational Chemistry
P.O. Box 61056                                        voice 408-720-0240
Sunnyvale, CA 94088                                     fax 408-720-0378
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>              Iam looking for some references(experimental) on the
>coordinates for water-dimer.

The reference I have is:  Dyke and Muenter, J. Chem. Phys., v. 60,
p. 2929, 1974.  Also Odutola and Dyke, J. Chem. Phys., v. 72,
p. 5062, 1980.

These are somewhat old and undoubtedly there are more recent papers,
but the few recent water dimer ab initio papers I have seemed to prefer
to compare themselves to other theories...

-Steve Stuart
[email-masked]

echo "a'rfg cnf Crpv | har" | tr '[a-m][n-z] ' '[n-z][a-m]\012' | sort | tr "\012" " " ; echo " "
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> coordinates for water-dimer
> 
My main source is:

"Partially deuterated water dimers: Microwave spectra and structure"
J.A. Odutola and T.R. Dyke, J. Chem. Phys. 72 (1980) 5062

It was recently recalled in:

"Comparison of density functional and MP2 calculations on the water monomer and
dimer"
K. Kim and K.D. Jordan, J. Phys. Chem. 98 (1994) 10089

Slawomir Blonski- [email-masked]
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