Subject: Interpretation of certain local MO-descriptors

From: Eldbjørg Sofie Heimstad <[email-masked]>
Date: Mon, 28 Feb 2000 11:51:14 +0100

Local atomic MO-descriptors,

I am especially interesting in the evaluation and interpretation of the
local descriptors FN (nucleophilic frontier electron density), FE
(electrophilic frontier electron density), SN (nucleophilic
superdelocalisability), SE (electrophilic superdelocalisability).
I have a version of MOPAC where I can extract these properties, but I have
some problems understanding the interpretation of the extracted values. I
wonder if one should evaluate the ABSOLUTE values or not (maybe this will
depend on how the equations are implemented in the different programs?).

Many thanks in advance,
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Eldbjørg S. Heimstad
NILU Norwegian Institute for Air Research
The Polar Environmental Centre
N-9296 Tromsø, Norway

Tel. +47-77 75 03 75
Fax. +47-77 75 03 76
E-mail: [email-masked]
Web: http://www.nilu.no
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