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CALCULATION OF THE POTENTIAL ENERGY CURVES AND MOLECULAR CONSTANTS OF THE GROUND AND IONIZED STATES OF $N_{2}$ AND CO MOLECULES.

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/15162

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Title: CALCULATION OF THE POTENTIAL ENERGY CURVES AND MOLECULAR CONSTANTS OF THE GROUND AND IONIZED STATES OF $N_{2}$ AND CO MOLECULES.
Creators: Sahni, R. C.; Sawhney, B. C.; La Budde, C. D.
Issue Date: 1966
Publisher: Ohio State University
Abstract: The self-consistent field molecular orbital method in LCAO (linear combination of atomic orbitals) approximation is applied to the ground and ionized states of $N_{2}$ and CO at a number of internuclear distances for the computation of the potential energy curves. In these calculations both the linear coefficients and the screening constants of the atomic orbitals have been optimized. The molecular constants $\omega_{e}, \omega_{e}X_{e}, B_{e}, \alpha_{e}$ and $R_{e}$ have also been calculated for the above states from the computed potential energy curves. The computed spectral results are compared with the experimental data as well as with the results reported by others from ab initio calculations.
URI: http://hdl.handle.net/1811/15162
Other Identifiers: 1966-Y-7
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