Ab IN:IO LCAO UO SCI' calcularions habe been pertormed on CO znd Nz Smgle-orbttal relaxtlon energy conu~butlons obtxncd by means of molecular orbttals wth Mierent locahzat~on character are compared Althou\_eh satisfactory agreement x%tth duectiy calculated relaxation enzrgx has been found m all cast
Electron Delocalization and Aromaticity Measures within the Hueckel Molecular Orbital Method
β Scribed by Eduard Matito; Ferran Feixas; Miquel Sola
- Publisher
- John Wiley and Sons
- Year
- 2007
- Weight
- 11 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0931-7597
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## Abstract Isostructural clusters exhibit contrasting magnetic properties when the number of electrons differs. Surprisingly, the same is true even for isoelectronic cages (e.g. __O~h~__ B~6~H~6~^2β^ is diatropic, whereas __O~h~__ Si~6~^2β^ is paratropic) or for those with different substitutents
using the group symmetrical localized molecular orbitals (SLhfOs) as configuration-generating orbitals (CGOs) of many-electron wave functions, the symmetry adaptation of many-electron spaces is greatly simplified, and novel orthogonal bonded functions (OBFs), as complete space-and spin-adapted antis
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