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CI CALCULATIONS OF THE ELECTRONIC SPECTRUM OF THE $C_{2}H$ RADICAL

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/9822

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dc.creator Staemmler, V. en_US
dc.creator McLean, A. D. en_US
dc.date.accessioned 2006-06-15T13:49:23Z
dc.date.available 2006-06-15T13:49:23Z
dc.date.issued 1976 en_US
dc.identifier 1976-TB-5 en_US
dc.identifier.uri http://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.description Author Institution: IBM San Jose Research en_US
dc.description.abstract Ab 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.extent 83811 bytes
dc.format.mimetype image/jpeg
dc.language.iso English en_US
dc.title CI CALCULATIONS OF THE ELECTRONIC SPECTRUM OF THE $C_{2}H$ RADICAL en_US
dc.type article en_US