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Planar Unsaturated Molecules
The theory of separated electron pairs
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alternant AO's appear applied approximation assumed atomic orbitals bands benzene bond calculations charge Chem coefficients complete computed configuration configuration interaction considered correct correlation corresponding Coulomb defined density determined discussed distance effect electron energy equal equations evaluation example excited experimental expression field follows formulas further give given ground Hamiltonian Hückel hydrocarbons important included indicated integrals interaction ionization potential ions LCAO levels linear London lower lowest matrix elements means method MO's molecular orbitals molecules neglect obtained operator orthogonal overlap pair parameters Parr perturbation Phys Physics positive possible predicted present problem Proc procedure properties quantities Quantum Mechanics radical reference relations represents repulsion resonance respectively self-consistent separation shown simple single singlet Slater spectra structure symmetry Table taken theoretical theory tion transition triplet values variational wave function