Subject: CCL:Charge

From: <[email-masked]>
Date: Wed, 22 Jan 1997 14:42:28 +0900

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.

        I will summarize the answers for these questions.

        Thank you.

Masao Masamura
Preventive Dentistry
Okayama University Dental School
Shikata-cho, 2-5-1
Okayama 700
Japan
FAX: 81-86-225-3724 
e-mail: [email-masked]

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From: A J Turner <[email-masked]>
Date: Fri, 24 Jan 1997 14:38:31 +0000 (GMT)

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

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|Alexander J Turner         [email-masked]                  |
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|University of Bath         |                                       |
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