Abstract
The low-lying Π states of H2 consist of one core (σ) and one valence (π) electron and afford a direct evaluation of intershell σ-π interaction. After resolution of the electronic energy into σ only, π only, and σ-π parts, it is shown that an electronic change in this model system is due solely to a change in the π electrons. Simple Huckel theory is examined. If the molecular core is represented properly, regardless of the π wave function the calculated α and β parameters are in reasonable agreement with the “empirical” parameters. This agreement appears to be due to a fortuitous cancellation of energy contributions.
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