Spin density calculations by modified INDO and MZDO methods. Part 1.—Organic radicals
- 1 January 1973
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 69, 132-144
- https://doi.org/10.1039/f29736900132
Abstract
Molecular orbital methods INDO and MZDO have been modified in an attempt to calculate spin density in large molecules where d orbitals may be included. Several such methods have been tested on the four radicals methyl, phenyl, benzonitrile anion and pyridine anion by comparing spin and charge distributions with those calculated by Pople et al. The most successful method is a modification of INDO.Keywords
This publication has 0 references indexed in Scilit: