From owner-chemistry@ccl.net Wed Sep 11 04:25:07 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id DAA06810; Wed, 11 Sep 1996 03:49:50 -0400 (EDT) Received: from kauno.helsinki.fi for SUNDIUS@phcu.helsinki.fi by bedrock.ccl.net (8.7.5/950822.1) id DAA05874; Wed, 11 Sep 1996 03:49:48 -0400 (EDT) Received: from phcu.helsinki.fi by phcu.helsinki.fi (PMDF V5.0-4 #1) id <01I9CI8JDKCW9BVD8S@phcu.helsinki.fi> for chemistry@ccl.net; Wed, 11 Sep 1996 10:49:47 +0300 Date: Wed, 11 Sep 1996 10:32:18 +0300 From: Tom Sundius U of Helsinki +358 0 1918339 Subject: Re: CCL:Wilson Out-Of-Plane Coordinate In-reply-to: "Your message dated Tue, 10 Sep 1996 16:29:26 -0600" <9609101629.ZM8789@indi.aci.uni-heidelberg.de> To: chemistry@ccl.net Message-id: <01I9CLTTJ2Y29BVD8S@phcu.helsinki.fi> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT > Could someone explain me what exactly the Wilson out-of-plane > coordinate is? ... > I have the corresponding reference > Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations, > Dover, New York (1980). > but we don't have the book here. Another reference, which may be very helpful, is S. Califano: Vibrational States, J. Wiley & Sons, London (1976) ISBN 0-471-12996-8 (there may be a new edition of this useful book) Chapter 4 of this book deals with the Wilson internal coordinates. Sometimes the out-plane bend coordinate is also defined as "impromper torsion" which involves the dihedral angle between two adjoining planes. The difference between the two definitions is, however, insignificant for an (almost) planar configuration. +-----------------------------------------------------------------------+ ! Tom Sundius, Dept. of Physics Internet: Tom.Sundius@Helsinki.fi ! ! University of Helsinki, Finland sundius@phcu.helsinki.fi ! +-----------------------------------------------------------------------+