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CNDO calculation of the diamagnetic susceptibilities of cyclic conjugated molecules

✍ Scribed by A. Boucekkine

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
229 KB
Volume
18
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

We present the results obtained within the CNDO/2 method for the diamagnetic susceptibilities of a series of conjugated molecules including benzene, fulvene, pyridine, pyrrole, and furan. The calculations have been carried out, according to Bley's method, in the framework of coupled Hartree–Fock perturbation theory, using gauge invariant atomic orbitals and the London approximation. The two usual CNDO parametrizations, due respectively to Pople, Santry, and Segal and to Del Bene and Jaffe, did not enable one to obtain the principal susceptibilities of the molecules under consideration. We investigated the effect of the CNDO parametrizations on the different contributions to the susceptibility, and gave a first improvement to Bley's method, which permits the calculation of the mean susceptibility of conjugated molecules with less than 9% error.

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