Subject: Bader analysis of CO

From: [email-masked] (Miquel Sol�)
Date: Wed, 15 Feb 1995 19:37:34 +0100

Dear Netters,

	An electronic analysis of the CO and LiF systems using the generalized 
density from a QCISD/6-311++G** wavefunction yields a value for the laplacian
of the density of 0.8328 au for CO and 0.7389 au for LiF. Could this mean,
from a Bader analysis point of view, that CO is more ionic than LiF !!??
Shoud the positive value of the laplacian (charge depletion) mean that the C-O 
bond in CO molecule is ionic?.

            If there is enough interest, I shall summarize the responses
that I get on the net.
 
	Thanks in advance,

			Miquel Sola
			Institut de Quimica Computacional
			Universitat de Girona
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