From bruno@antas.agraria.uniss.it Sun Dec 14 12:43:35 1997 Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id MAA14643; Sun, 14 Dec 1997 12:23:43 -0500 (EST) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Sun, 14 Dec 97 18:23:52 ITA Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA91434; Sun, 14 Dec 97 18:23:42 +0100 Date: Sun, 14 Dec 1997 18:21:35 +0100 (NFT) From: "Dr. Bruno Manunza" To: Pang Siu Kwong Cc: chemistry@www.ccl.net Subject: Re: CCL:volume of molecule In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Sat, 13 Dec 1997, Pang Siu Kwong wrote: > How are you? Do you know how to estimate the volume of molecule if the > molecule is assumed to be a hard sphere? Is there any literature about > that? If the geometry of molecule is known from X-ray crystallography > method or ab initio method, is it possible to assume that the radius of > hard sphere is equal to the maximum distance between two atoms inside a > molecule? For example, the radius of water molecule is equal to the > distance between two hydrogen atoms. Thank you for your attention. > > Patrick Pang > Dear Patrick, you'll found some useful link to software computing molecular volume on our software page at http://antas.agraria.uniss.it Hope it helps regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it