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Author Ruedenberg, K.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
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)
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 1961-06-01
Publisher Department Ames Lab., Ames, Iowa
Journal Journal of Chemical Physics
Volume Number 34
Issue Number 6
Technical Publication No. ISC-1061
Organization Ames Lab., Ames, Iowa


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