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Localization-consistent electronic energy partitions

✍ Scribed by Juan Carlos Paniagua; Albert Moyano

Book ID
101249843
Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
165 KB
Volume
65
Category
Article
ISSN
0020-7608

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✦ Synopsis

Electronic energy partitionings resulting from the classification of occupied molecular orbitals in disjoint subsets are seen to be consistent with localization procedures preserving that classification, regardless of the treatment given to the crossing terms between different subsets. To illustrate the utility of this result, the electronic energies of pyrazole and imidazole are partitioned intoand -localized molecular orbital energy contributions, and the results are related with the aromaticity and basicity differences between both heterocycles.

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