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CALCULATION OF MOLECULAR ELECTRONIC SPECTRA BY PROJECTED-UNRESTRICTED HARTREE-FOCK THEORY

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/9825

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dc.creator Schug, John C. en_US
dc.creator Lengsfield, B. H., III en_US
dc.creator Brewer, Dana A. en_US
dc.date.accessioned 2006-06-15T13:49:27Z
dc.date.available 2006-06-15T13:49:27Z
dc.date.issued 1976 en_US
dc.identifier 1976-TB-8 en_US
dc.identifier.uri http://hdl.handle.net/1811/9825
dc.description Author Institution: Department of Chemistry, Virginia Polytechnic Institute and State University en_US
dc.description.abstract Unrestricted Hartree-Fock theory is developed for use in calculating electronic spectra of symmetric molecules. Excited electronic states are represented by single determinant wavefunctions, whose unrestricted nature allows for orbital rearrangement relative to the self-consistent ground state. The self-consistent calculation is followed by spin projection in order to obtain appropriate spin eigenstates. Modified procedures for portions of the spin projection calculation had to be developed because our construction of the excited state wavefunctions produces degeneracies among the natural orbitals. Illustrative calculations are provided for several pi-electron systems in the PPP approximation, and for several small molecules in the INDO approximation. The results generally compare favorably with standard configuration-interaction treatments. en_US
dc.format.extent 123056 bytes
dc.format.mimetype image/jpeg
dc.language.iso English en_US
dc.title CALCULATION OF MOLECULAR ELECTRONIC SPECTRA BY PROJECTED-UNRESTRICTED HARTREE-FOCK THEORY en_US
dc.type article en_US