Interpretation of certain local MO-descriptors

[Eldbjørg Sofie Heimstad <esh.,at,.nilu.no>]

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: Eldbjorg.Sofie.Heimstad.,at,.nilu.no
 Web: http://www.nilu.no
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