Subject: Re:Charge

From: [email-masked] (正村)
Date: Fri, 14 Feb 1997 10:09:26 +0900

Several weeks ago, I asked following question:

        In Mulliken population analysis and Natural population analysis,
the charges of the carbons are less negative in CH3NH3+ --> (CH3)2NH2+ -->
(CH3)3NH+ --> (CH3)4N+.  The tendency to change of charges of carbons in
CHELP, CHELPG, and Merz and Kollman is the reverse of that tendency. Which
tendency is correct ?  Please explain me the reason for the tendencies.

        The following is answer:

Hi!

How can one trend or the other be 'correct'?  It has to be correct with
respect to some other observable feature as point charge distribution is
non-physical.

Thus - either is correct in its own terms.

Best wishes

Alex

 -------------------------------------------------------------------
|Alexander J Turner         [email-masked]                  |
|Post Graduate              |http://www.bath.ac.uk/~chpajt/home.html|
|School of Chemistry        |+144 1225 8262826 ext 5137             |
|University of Bath         |                                       |
|Bath, Avon, U.K.           |Field: QM/MM modeling                  |
 -------------------------------------------------------------------