Subject: Re: CCL:Electrostatic_effects_in_molecular_crystals

From: Bart Rousseau <[email-masked]>
Date: Wed, 08 Jan 1997 09:38:30 +0100

Giovanni Scalmani wrote:
> 
> Dear friends,
> 
> I am wondering about the following problem:
> I would like to model - by means of ab-initio calculations -
> the electrostatic effects on a single molecule due to the
> crystalline environment within a molecular crystal, i.e.
> ...

Here are some references on solid state ab initio calculations:

Ab-Initio Studies of Crystal Field Effects in Acetylene.
P.Popelier, A.T.H. Lenstra, C. Van Alsenoy en H.J. Geise
Acta Chemica Scandinavica, A42, 539-543 (1988).

An ab-initio study of crystal field effects : Solid and gasphase 
geometry of acetamide.
P. Popelier, A.T.H. Lenstra, C. Van Alsenoy and H.J. Geise
Journal of the American Chemical Society, 111, 5658-5660 (1989).

An Ab-Initio Study of Crystal Field Effects. 
Part 3 : Solid and Gas Phase Geometry of Formamide, Modeling the 
changes in a peptide group due to hydrogen bonds.
P. Popelier, A.T.H. Lenstra, C. Van Alsenoy, H.J. Geise
Structural Chemistry, 2, 3-9 (1991).

Solids Modelled by crystal Fiels ab-initio methods. 
Part 4 : Thermal Vibrational Parameters and Lattice Expansion 
Coefficient of the Cubic Phase of Acetylene.
K. Verhulst, A.T.H. Lenstra, C. Van Alsenoy, P. Popelier, H.J. Geise.
Acta Crystallographica, submitted.

Solids Modelled by crystal field ab-initio methods. 
Part 5 : The phase transitions in biphenyl from a molecular point 
of view.
A.T.H. Lenstra, C. Van Alsenoy, K. Verhulst, H.J. Geise
Acta Crystallographica, B50, 96-106 (1994).

Solid State Moddeling 
Part VI : 2,3-diketopiperazine. On the Integration
of crystallographic and spectroscopic evidence.
A.T.H. Lenstra, B. Bracke, B. Van Dijk, S. Maes, C. Van Alsenoy, 
Herman O. Desseyn, Spiros P. Perlepes.
Acta Crystallographica, submitted.

Ab-initio Studies of Crystal Field Effects. 
Part VII : Structure of 2,3-Diketopiperazine Using a 13-Molecule
Cluster, a Calculation involving 1092 Basis Functions.
Anik Peeters, C. Van Alsenoy, A.T.H. Lenstra, H.J. Geise
International Journal of Quantum Chemistry, 46, 73-80 (1993).

Ab-initio studies of crystal field effects. 
Part 8 : Structure of formamide oxime using a 15-molecule cluster.
Anik Peeters, C. Van Alsenoy, A.T.H. Lenstra, H.J. Geise
Journal of Molecular Structure (THEOCHEM), 304, 101-107 (1994).

Solids Modelled by Crystal Field Ab-Initio Methods. 
Part 9 : Stereoselective Order-disorder in Tri-ortho-thymotide-
3-Buten-2-ol (2/1) Clathrate.
K. Verhulst, A.T.H. Lenstra, C. Van Alsenoy
Acta Crystallographica, B51, 1016-1020 (1995).

Solids Modelled by Crystal Field Ab-initio Methods.
Part 10 : Structure of alpha-glycine, beta-glycine and
gamma-glycine using a 15-molecule cluster.
A. Peeters, C. Van Alsenoy, A.T.H. Lenstra, H.J. Geise
Journal of Chemical Physics, 103, 6608-6616 (1995).

Solids Modelled by crystal Fiels ab-initio methods. 
Part 11 : Integration of Chemical Substitution and Packing Schemes 
Exploiting Crystallographic and Spectroscopic Evidence Illustrated 
via Acetamide and Thioacetamide.
Koen Verhulst, Stefan Maes, Christian Van Alsenoy, Albert T.H. Lenstra
Journal of Molecular Structure (THEOCHEM), submitted.

Hope this helps you.
Bart.

-- 
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|Bart Rousseau, Ph.D. student                 |
|University of Antwerp - Dep. of Chemistry    |
|Structural Chemistry  - Quantum Chemistry    |
|Universiteitsplein 1  - 2610 Antwerpen       |
|Belgium               - [email-masked]    |
[email-masked]       - [email-masked]|
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