From chemistry-request@www.ccl.net  Fri Mar 26 07:44:01 1999
Received: from arnold.chem.uoa.gr (arnold.chem.uoa.gr [195.134.76.50])
        by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA05750
        Fri, 26 Mar 1999 07:43:56 -0500 (EST)
Received: from localhost (jkerk@localhost)
	by arnold.chem.uoa.gr (8.8.8/8.8.8) with SMTP id OAA03731
	for <chemistry@www.ccl.net>; Fri, 26 Mar 1999 14:39:24 +0200 (EET)
Date: Fri, 26 Mar 1999 14:39:24 +0200 (EET)
From: "I. Kerkines" <jkerk@arnold.chem.uoa.gr>
To: chemistry@www.ccl.net
Subject: eisai monos ?diabase to (fwd)
Message-ID: <Pine.SOL.3.95.990326143730.3728A-100000@arnold.chem.uoa.gr>
MIME-Version: 1.0
Content-Type: TEXT/PLAIN; charset=US-ASCII


Dear listmembers,

a)I am interested in finding a program (in C or better
in Fortran), that from classical trajectory calculations
via Molecular Dynamics, is able to calculate the Raman
or/and Rayleigh spectra of a mixture not necessary
composed of monoatomics.
b)In MD we use the term "Potential Energy".Which experi-
mental quantity is very close to it and so we can
compare with it when  we work in the GAS phase with
pure substances or mixtures of diatomics molecules.
c)When we have to work a mixture we usually apply
the well-known Lorentz-Berthelot rules.But it is not
too accurate.Is there any general procedure when we
have excess properties(enthalpy,volume) to calculate
a more accurate interaction L-J potential between the
dissimilar species of a mixture? 

Thanks in advance,

Ioannis Kerkines
University of Athens