Issue 1, 1979

Quantitative perturbational molecular orbital calculations. Part 2. Radicals and heterocycles

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.

Article information

Article type
Paper

J. Chem. Soc., Perkin Trans. 2, 1979, 50-52

Quantitative perturbational molecular orbital calculations. Part 2. Radicals and heterocycles

C. F. Cooper, J. Chem. Soc., Perkin Trans. 2, 1979, 50 DOI: 10.1039/P29790000050

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