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dc.creatorStaemmler, V.en_US
dc.creatorMcLean, A. D.en_US
dc.date.accessioned2006-06-15T13:49:23Z
dc.date.available2006-06-15T13:49:23Z
dc.date.issued1976en_US
dc.identifier1976-TB-5en_US
dc.identifier.urihttp://hdl.handle.net/1811/9822
dc.description$^{1}$ T. G. Heil and H. F. Schaefer III, J. Chem. Phys. 56, 958 (1972).en_US
dc.descriptionAuthor Institution: IBM San Jose Researchen_US
dc.description.abstractAb initio SCF and CI calculations have been performed for the ground and lowest excited states of the $C_{2}H$ radical. A medium-sized Gaussian basis set was used (double zeta and polarization functions and diffuse s-functions) and an iterative natural orbital technique adopted for the determination of weakly occupied valence shell orbita1s. $C_{2}H$ has a low-lying $^{2}\Pi$ state, about 0.5 eV $(T_{00})$ above the $^{2}\Sigma^{+}$ ground state, whereas all $\pi\pi^{*}$ excited states are much higher $(T_{00} > 6 \ eV)$. In addition to vertical and adiabatic excitation energies, equilibrium geometries and vibrationa1 frequencies have been determined for a number of excited states.en_US
dc.format.extent83811 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleCI CALCULATIONS OF THE ELECTRONIC SPECTRUM OF THE $C_{2}H$ RADICALen_US
dc.typearticleen_US


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