Abstract
A density function D(r) = 2γ(r, r) − tSγ(r, r′)γ(r′, r) dr′, where γ(r, r′) is a spinless first-order density matrix, has been proposed as fundamental formula representing the spatial distribution of odd electrons in molecules. The bonding properties of π electrons in some representative triatomic species have been examined in the light of D(r). The density function can also be used successfully to assess the diradical character of unstable singlet ground-state molecules.
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Takatsuka, K., Fueno, T. & Yamaguchi, K. Distribution of odd electrons in ground-state molecules. Theoret. Chim. Acta 48, 175–183 (1978). https://doi.org/10.1007/BF00549017
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DOI: https://doi.org/10.1007/BF00549017