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Additivity model for calculations of UHF spin densities in some aza-aromatic radical anions

✍ Scribed by K. K. Sharma

Publisher: John Wiley and Sons
Year: 1978
Tongue: English
Weight: 204 KB
Volume: 13
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560130508

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✦ Synopsis

Abstract

The additivity model suggested by Moss et al. has been applied for predicting spin densities in aza‐aromatic radical anions. The core‐resonance integrals (β~rs~) have been evaluated using Linderberg's relation. The spin‐density values calculated using the additivity model, have been found to be in good agreement with unrestricted Hartree–Fock (UHF) spin‐density values.

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