Theory of electron spin g-values for carbonyl radicals
作者： Douglas C McCain , Don W Hayden
DOI: 10.1016/0022-2364(73)90118-2
关键词: Cis–trans isomerism 、 Computational chemistry 、 Molecular symmetry 、 Radical 、 Spin (physics) 、 Excitation 、 Spectral line 、 Physical chemistry 、 Chemistry 、 Local symmetry 、 Oxygen 、 General Engineering
摘要: Abstract A complete SCF calculation is performed to obtain g-values for both cis and trans isomers of the semidione radical (CHO) 2 − . Results are then generalized all carbonyl π radicals through equation 〈g〉=2.0026 + Γ∑ ρ0 ΔE where Δ E an n → ∗ excitation energy, ϱ 0 Λ spin density on oxygen, Γ a function total molecular symmetry local at group. Theoretical empirical expressions obtained. The general can be used determine densities from measured g -values visible /uv absorption spectra.
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