|Source||United States Department of Energy Office of Scientific and Technical Information|
|Subject Keyword||PHYSICS ♦ ATOMIC MODELS ♦ ATOMS ♦ BINDING ENERGY ♦ CONFIGURATION ♦ DIFFERENTIAL EQUATIONS ♦ DISTRIBUTION ♦ EIGENVALUES ♦ ELECTRONS ♦ ENERGY ♦ ENERGY LEVELS ♦ EXCITATION ♦ HAMILTONIAN ♦ INTEGRALS ♦ INTERACTIONS ♦ IONIZATION ♦ MATRICES ♦ MOLECULES ♦ ORBITS ♦ QUANTUM MECHANICS ♦ VALENCE ♦ VALENCY STATES|
|Abstract||The quantum-mechanical treatment is carried through for a set of electrons in a homonuclear conjugated bond system of arbitrary size, including electronic interaction and all overlap effects between neighbors. All framework contributions are obtained by explicit integration over the framework hamiltonian, including the effect of nonconjugated neighbor atoms and differentiating between different types of conjugated atoms (joint, nonjoints, etc.). Expressions are given for the ground-state energy, ionization potential, electron affinity, electronegativity, and for the configuration interaction matrlx for the calculation of excited states, assuming singly excited configurations. The results take simple forms permitting instructive interpretations. The partial additivity of one-electron binding-energy contributions, obtained as eigenvalues of topological molecular orbitals, and the approximate validity of the neglect of differential overlap is proved. (auth)|
|Learning Resource Type||Article|
|Publisher Department||Ames Lab., Ames, Iowa|
|Journal||Journal of Chemical Physics|
|Technical Publication No.||ISC-1061|
|Organization||Ames Lab., Ames, Iowa|
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