Hartree-Fock crystal orbital theory

Hartree-Fock Crystal-Orbital Theory of Periodic Polymers... 

Bakhshi and Ladik [27] used ab initio Hartree-Fock crystal orbital theory and a geometry derived from that of isothianaphthene (3) with an inter-ring distance of 1.49 A, to calculate the band gaps of 1 (4.52 eV) and 12 (8.14 eV), both of which are much too high, along with other electronic properties. The observation that the band gap of 1 is half that of 12 is mirrored in these calculations. 

A SHORT REVIEW OF THE HARTREE-FOCK CRYSTAL ORBITAL THEORY... 

The availability of detailed information about the electronic states of PDAs makes them ideal systems to test molecular quantum mechanical theories. The earliest calculation for a model PDA chain with simple sidegroups gave rather poor values for the band-gap, see (7). In most of these calculations Coulomb correlations were neglected so that only band structures were deduced. Further work along these lines has included the use of an ab initio crystal orbital method [105), studies of the ground state geometries [106), a priori Hartree Fock crystal orbital calculations (107) and a non-empirical effective Hamiltonian technique [108). These show... 

DOS = Density of states BO = Bloch orbital IBZ = Irreducible Brillouin zone BZ = Brillouin zone PZ = Primitive zone COOP = Crystal orbital overlap population CDW = Charge density wave MO = Molecular orbital DFT = Density functional theory HF = Hartree-Fock LAPW = Linear augmented plane wave LMTO = Linear muffin tin orbital LCAO = Linear combination of atomic orbitals. 

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