From owner-chemistry@ccl.net Wed Mar 4 17:46:01 2009 From: "Roger Kevin Robinson scu98rkr#,#gmail.com" To: CCL Subject: CCL:G: CCL : Calculating Reaction Rates involving metals surfaces using Polyrate Message-Id: <-38747-090304121444-482-lbfEz6gawauIZ6g78jPxAA##server.ccl.net> X-Original-From: Roger Kevin Robinson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 04 Mar 2009 16:56:33 +0000 MIME-Version: 1.0 Sent to CCL by: Roger Kevin Robinson [scu98rkr{:}gmail.com] Hi, I have been using looking at reactions in the gas phase using Gaussian. Then using polyrate and some RRKM codes to calculate High Pressure rate data. We are now interested in looking reactions on metal surfaces. I dont have much experience with looking at surfaces although I have posted on here before and people have advised me to look at SIESTA and I went on a 1 week course last year so I know have some experience with this software. However I still want to calculate rate data I was previous using the GAUSSRATE interface I notice POLYRATE has some other interfaces. GAMESSPLUSRATE GAUSSRATE JAGUARATE MC-TINKERATE MORATE MULTILEVELRATE Would any of these codes be good for looking at surfaces and do you think I'd be able to link them to POLYRATE to calculate reaction rates involving surfaces ? Any help appreciated Thanks Roger -- Dr. R.Robinson Research Associate Department of Mechanical Engineering Imperial College London - South Kensington Campus London SW7 2AZ UK Tel: +44 20 7589 5111 Ext.57112 Email: r.robinson]^[imperial.ac.uk