THE DIPOLE MOMENT AND ELECTRONIC STRUCTURE OF $CO (X^{1}\Sigma^{+})$
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Date
1973
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Ohio State University
Abstract
There has been a great deal of emphasis recently on the calculation of electric dipole moments by configuration interaction (CI) calculations. In order to insure adequate convergence, rather large-scale CI have been used with special emphasis on the incorporation of single-excitations relative to the Hartree-Fock configuration. In this study a multi-configuration self-consistent field (MC-SCF) study of CO is used to show that dipole moment results comparable to the CI can be obtained with a modest number of configurations (under twenty) without the formal necessity of such single excitations. The choice of configurations was made within the context of the optimized valence configuration concept of Wahl and Das. For both the valence binding and the electric dipole moment there are important charge transfer, polarization, asymptotic, and charge overlap configurations which are obtained in a compact form by MC-SCF calculation. The dipole moment has been calculated at five distances and the results applied to a calculation of the fundamental 1 $\leftarrow$ 0 vibrational intensity.
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Author Institution: National Bureau of Standards