Charge-transfer excitations in partly-inoic complexes

Soos, Z. G. ; Harding, R. H. ; Ramasesha, S. (1985) Charge-transfer excitations in partly-inoic complexes Molecular Crystals and Liquid Crystals, 125 . pp. 59-70. ISSN 1542-1406

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The Mulliken dimer of admixed DA and D+ A Configurations requires extensive generatlization to solid complexes of π-donors (D) and π-acceptors (A) with many more configurations. Diagrammatic valence-bond techniques yield correlated crystal states that rationalize the cohesive energy of party-ionic (q~0.05) orgainic complexes, lead naturally to a q-dependent kinetic energy contribution, and produce charge-transfer (CT) excitations and intensities that differ signigicantly from dimer results for intermediate ionicity. CT. spectra in solids are sentitive to interstrand Coulomb interactions that stabilize intermediate q relative to both natural and ionic ground states.

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Deposited On:14 May 2011 05:18
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