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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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Title: CI CALCULATIONS OF THE ELECTRONIC SPECTRUM OF THE $C_{2}H$ RADICAL
Creators: Staemmler, V.; McLean, A. D.
Issue Date: 1976
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.
URI: http://hdl.handle.net/1811/9822
Other Identifiers: 1976-TB-5
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