Quantitative perturbational molecular orbital calculations. Part 2. Radicals and heterocycles
- 1 January 1979
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 1,p. 50-52
- https://doi.org/10.1039/p29790000050
Abstract
Parameterization of PMO theorems pertaining to radicals and heterocycles has allowed quantitative reproduction of total electronic ground state energies. Results are comparable to the more complicated semi-empirical self-consistent field or Hückel molecular orbital methods.Keywords
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