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The application of the alternant molecular orbital method to aromatic compounds

โœ Scribed by R. Pauncz

Publisher
Elsevier Science
Year
1963
Tongue
French
Weight
457 KB
Volume
19
Category
Article
ISSN
0040-4020

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โœฆ Synopsis

The alternant molecular orbital method is a device for taking into account the horizontal correlation among electrons posessing different spins. A comparison with the configurationinteraction treatment suggests that in the case of aromatic hydrocarbons the method can yield reliable results only if the molecular orbitals which are used in the construction of the alternant molecular orbitals are SCF MO's.

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The ~o-technique of the simple MO method is found to provide a reasonably good correlation with the available experimental data on partial rate factors of nitration of altemant and non-altemant polycyclic aromatic hydrocarbons. THE application of MO methods to orientation and partial rate factors i