Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. I. General Analysis in the Tight-Binding Formulation

• DOI: 10.1063/1.1731785
• Publication Date: 2005-01-06T02:57:27Z
• Authors: Klaus Ruedenberg
• Keywords: Homonuclear molecule; Hamiltonian (control theory); Electronegativity

The quantum-mechanical treatment is carried through for a set of electrons in homonuclear conjugated bond system arbitrary size, including electronic interaction and all overlap effects between neighbors. All framework contributions are obtained by explicit integration over the Hamiltonian, effect nonconjugated neighbor atoms differentiating different types (joint, nonjoints, etc.). Expressions given ground-state energy, ionization potential, electron affinity, electronegativity, configuration matrix calculation excited states, assuming singly configurations. results take simple forms permitting instructive interpretations. partial additivity one-electron binding-energy contributions, as eigenvalues topological molecular orbitals, approximate validity ``neglect differential overlap'' proved.