Abstract
We study the effects of screened Coulomb electron-electron interactions in halogen-bridged. mixed-valence transition metal linear chain complexes (MX chains) applying lattice model with a double-well potential to simulate CDW ground state. With the periodicity of MX chain, we construct a complete set of orthogonal and normalized wave functions in view of the second-neighbor approximation. Starting from the restricted Hartree–Fock scheme, we diagnolize the Fock matrix analytically and calculate the LCAO-MO-SCF solutions. Our theory shows the dependence of charge transfer on the strength and screened coefficient of electron-electron interaction.
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