Subject: Re: CCL:Summary: dispersion interactions

From: Oliver Kroehl <[email-masked]>
Date: Wed, 10 Sep 1997 10:09:45 +0200 (MST)

Hello CCl´ers, dear Rochus,

A very interesting book about molecular gas dynamics, the simulation of 
gas flows and the different kinds of interaction in the gas stream at 
different pressures and temperatures is: Molecular Gas Dynamics and the 
Direct Simulation of Gas Flows, G. A. Bird, Oxford Engineering Science 
Series 42, Oxford Science Publications, Clarendon Press, Oxford, 1994.

Best Regards

Oliver     

On Mon, 8 Sep 1997, Rochus Schmid wrote:

> 
> Dear netters:
> 
> My original question was:
> 
> *******
> from my poor textbook knowledge I rmemeber, that the dispersion interaction
> between e.g. rare gas atoms is something like a "induced dipole- induced
> dipole" interaction and it follows -1/r^6. Right?
> It is a "correlation" effect, thus, it doesn't appear in HF-calcs.
> 
> can someone point me to a ref. or explain me the origin in more detail? And are
> there any methods to somehow extract the amount of dispersion interaction
> energy from post-HF calcs.? (or is this a stupid idea?)
> *******
> 
> Thanks to Jon Erickson, Guido Germano, Heinz Schiffer, Hayes Williams, Martin
> Kaupp and Bernd Kallies.
> 
> Here a list of references (from H. Schiffer)
> 
> *********
> 	A. D. Buckingham
> 	Basic theory of intermolecular forces:
> 	Applications to small molecules
> 	in: B. Pullmann (ed.), Intermolecular Interactions,
> 	From Diatomics to Biopolymers, Wiley, New York 1978,
> 	Chp.1, pp 1-67
> 
> 	P. Claverie
> 	Elaboration of approximate formulas for the interaction
> 	between large molecules: Applications in organic chemistry
> 	in: B. Pullmann (ed.), Intermolecular Interactions,
> 	From Diatomics to Biopolymers, Wiley, New York 1978,
>      	Chp. 2, pp. 69-305
> 
> 	Bogumil Jeziorski, Robert Moszynski, Krzysztof Szalewicz
> 	Perturbation Theory Approach to Intermolecular Potential
> 	Energy Surfaces of van der Waals Complexes
> 	Chem. Rev. 94 (1994) 1887-1930
> 
> 	Sandor Kristyan, Peter Pulay
> 	Can (semi)local density functional theory account
> 	for the London dispersion forces ?
> 	Chem. Phys. Lett. 229 (1994) 175-180
> 
> 	Jose M. Perez-Jorda, A. D. Becke
> 	A density-functional study of van der Waals forces:
> 	rare gas diatomics
> 	Chem. Phys. Lett. 233 (1995) 134-137
> 
> 	Evert Jan Meijer, Michiel Sprik
> 	A density-functional study of the intermolcular
> 	interactions of benzene
> 	J. Chem. Phys. 105(19) (1996) 8684-8689
> 
> 	Michiel Sprik
> 	Ab intio molecular dynamics simulation of liquids and
> 	solutions
> 	J. Phys.: Condens. Matter 8 (1996) 9405-9409
> 
> 	Daxu Yin, Alexander D. MacKerell, Jr.
> 	Ab initio Calculations on the Use of Helium and Neon as
> 	Probes of the van der Waals Surfaces of Molecules
> 	J. Phys. Chem. 100 (1996) 2588-2596
> 
> 	Joerg-R. Hill
> 	Use of Test Particle Calculations for the Derivation of
> 	van der Waals Parameters Used in Force Fields
> 	J. Comput. Chem. 18(2) (1007) 211-220
> *********
> 
> Additionally from H. Williams:
> 
> ***********
> Symmetry-Adapted Perturbation Theory (SAPT) is a method for finding the
> interaction energy between two closed-shell ground state atoms or
> molecules directly (as a post-HF computation).  This interaction energy
> includes the dispersion energy as one of its components.  The major
> reference to this work is:
> 
>    B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev. v94, p1887
>    (1994).
> 
> I haven't seen the printed version yet, but the next major review
> article will be:
> 
>    K. Szalewicz and B. Jeziorski,
>    in {\em Molecular Interactions -- From van der Waals to Strongly
>    Bound Complexes},  edited by S. Scheiner,  Wiley 1996.
> 
> One of my first applications of this work was to the Ar-H_2 system in:
> J. Chem. Phys., v98, p1279 (1993).  SAPT has been used to investigate
> He_2, Ar-HF, He-HF, He-CO, He-C_2H_2 and a few others which I don't
> have at my fingertips at the moment.  Also, there is a large body of
> theoretical work on the subject as well.
> 
> The SAPT codes are freely available from Dr. Szalewicz (email:
> [email-masked]), but they are research level quality and may require
> some tinkering on your part.
> ****************
> 
> Thanks to all who replied.
> Cheers
> 
> Rochus
> 
> 
> -- 
> 
> ********************************************************************************
> Dr. Rochus Schmid
> Technische Universitaet Muenchen	Tel. 	++49 89 2891 3385
> Lehrstuhl f. Anorganische Chemie 1	Fax. 	++49 89 2891 3473
> Prof. W. A. Herrmann			E-mail:	
> Lichtenbergstrasse 4			[email-masked]
> 85747 Garching
> ********************************************************************************
> 
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