CCL: Condensed Fukui Functions
- From: Sengen Sun <sengensun]~[yahoo.com>
- Subject: CCL: Condensed Fukui Functions
- Date: Fri, 14 Oct 2005 14:27:06 -0700 (PDT)
Sent to CCL by: Sengen Sun [sengensun**yahoo.com]
There are some limitations of any FMO-derived
parameters no matter how you make them mathematically.
There are surely useful patterns between the
reactivity and FMOs or their derived indexes. But
these patterns like empirical rules do not have a
definite generality, and fail from time to time as
pointed by authors such as Hehre & Dewar (as I
Therefore, there is no cure in some cases. Any
FMO-derived parameters may not be used to make any
firm conclusions that cannot be experimentally
> From: b wafaa <wafaab2- -yahoo.fr>
Date: Mon, 10 Oct 2005 14:51:37 +0200 (CEST)
Subject: CCL: Condensed Fukui Functions
Sent to CCL by: b wafaa [wafaab2=yahoo.fr]
Content-Type: text/plain; charset=iso-8859-1
We have some problems in the prediction of reactivity
when we calculate condensed
Fukui functions with the finite difference
approximation using N, N-1 and N+1
In your opinion, what is the best method for the
calculation of these indexes ?
Which population analysis do you suggest ?
Start your day with Yahoo! - Make it your home page!