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dc.creatorLiskow, Deanen_US
dc.creatorShavitt, Isaiahen_US
dc.date.accessioned2006-06-15T13:49:24Z
dc.date.available2006-06-15T13:49:24Z
dc.date.issued1976en_US
dc.identifier1976-TB-6en_US
dc.identifier.urihttp://hdl.handle.net/1811/9823
dc.descriptionAuthor Institution: Battelle Columbus Laboratoriesen_US
dc.description.abstractThe cyclopropenyl cation is the simplest member of the $(4n \ + \ 2) \Pi -$electron H\""{u}ckel aromatic series. Therefore, it provides an economical case on which to test computational procedures that might be applied to cyclic $\Pi$-electron systems. Self-consistent field and configuration interaction wavefunctions are used to calculate the ground state and some lowlying excited state energies of the $C_{3}H_{3} ^{+}$ system. The effects of polarization end diffuse basis functions in conjunction with various prescriptions for defining the CI wavefunctions are studied. A comparison among these prescriptions can provide a means to judge the approximations necessary to treat larger aroamatic systems.en_US
dc.format.extent90115 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleCYCLOPROPENYL CATION: A PROTOTYPE AROMATIC SYSTEMen_US
dc.typearticleen_US


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