INDO Molecular Orbital Study of Hyperfine Tensors: Theory, Methodology, and Applications to CH, CH3, and Radicaloid Derivatives of Malonic Acid
- 1 June 1971
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 54 (11), 4681-4690
- https://doi.org/10.1063/1.1674742
Abstract
The theory and methodology of valence electron self‐consistant field molecular orbital calculations of electron nuclear hyperfine tensors using intermediate neglect of differential overlap (INDO) is discussed in detail. The results of calculations on CH, CH3, and radicaloid derivatives of malonic acid are presented and compared with available experimental results and other theoretical calculations.Keywords
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