Subject: Analytical function for H-bond

From: water Miller <[email-masked]>
Date: Thu, 15 Feb 2001 20:59:29 -0800 (PST)

Dear listers,

I am wondering if anyone has the experience with
deriving analytical functions for H-bond, classical or
quantum, small or big system?

As far as I know, the most used function may be the
Morse function, and sometimes with angle dependence.

If it's the case, how to get the Morse parameters? 
Simply do ab initio calculations for some points, fit
it, run some kind of MD/MC calculations to compare
with experimental quantities, or is there any better
way?

Any suggestion or reference will be highly
appreciated!

Water 

__________________________________________________
Do You Yahoo!?
Get personalized email addresses from Yahoo! Mail - only $35 
a year!  http://personal.mail.yahoo.com/