Energy partitioning theory for open shell systems at an INDO level: Molecular Physics: Vol 37, No 4

Molecular Physics

An International Journal at the Interface Between Chemistry and Physics

Volume 37, 1979 - Issue 4

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Abstract

The theory of energy partitioning for open shell systems is formulated for the special case of 3 × 3 variational configuration interaction; the individual energy quantities are developed in terms of atomic orbitals. An energy analysis of the rotational barrier for the trimethylene biradical is presented.

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Energy partitioning theory for open shell systems at an INDO level

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