Ab initio calculations on large molecules using molecular fragments. Initial studies on open shell systems |
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| Authors: | Timothy D. Davis Ralph E. Christoffersen Gerald M. Maggiora |
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| Affiliation: | Chemistry Department, University of Kansas, Lawrence, Kansas 66044, USA;Biochenmistry Department, University of Kansas, Lawrence, Kansas 66044, USA |
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| Abstract: | An ab initio procedure, designed for investigation of large molecules and based upon studies of molecular fragments, is extended to open shell systems using the unrestricted Hartree-Fock method. Investigated initially are the ethyl and vinyl radicals, and the ethylene triplet state. |
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