From rochus@felix.anorg.chemie.tu-muenchen.de Mon Sep 8 14:22:55 1997 Received: from felix.anorg.chemie.tu-muenchen.de for rochus@felix.anorg.chemie.tu-muenchen.de by www.ccl.net (8.8.3/950822.1) id NAA02809; Mon, 8 Sep 1997 13:40:53 -0400 (EDT) Received: by felix.anorg.chemie.tu-muenchen.de (940816.SGI.8.6.9/930416.SGI) for chemistry@www.ccl.net id TAA07841; Mon, 8 Sep 1997 19:40:36 +0200 From: "Rochus Schmid" Message-Id: <9709081940.ZM7839@felix> Date: Mon, 8 Sep 1997 19:40:36 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Summary: dispersion interactions Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii 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: szalewic@udel.edu), 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 rochus@felix.anorg.chemie.tu-muenchen.de 85747 Garching ********************************************************************************