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CI matrix element interpretation of aromaticity

โœ Scribed by San-Yan Chu; Tieh-Sheng Lee; Shyi-Long Lee


Book ID
119116340
Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
246 KB
Volume
123
Category
Article
ISSN
0166-1280

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The electron-transfer matrix element V , has been computed by using ab density functional theory and a configuration interaction procedure for some case w x 3y examples. These examples are a -spirocompound, a Cu Cl cluster modeling a 2 6 I I I w x 9y Cu แސCu mixed valence system and a Cu O embedded c