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THEORETICAL CALCULATION OF THE ELECTRONIC STATES, TOTAL ENERGIES, IONIZATION POTENTIALS AND EXCITATION ENERGIES OF $O_{2}, N_{2}, CO, NO, CN$ AND THE HYDRIDES OF THE FIRST GROUP.

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Title: THEORETICAL CALCULATION OF THE ELECTRONIC STATES, TOTAL ENERGIES, IONIZATION POTENTIALS AND EXCITATION ENERGIES OF $O_{2}, N_{2}, CO, NO, CN$ AND THE HYDRIDES OF THE FIRST GROUP.
Creators: Sahni, R. C.; La Budde, C. D.; Sawhney, B. C.
Issue Date: 1965
Publisher: Ohio State University
Abstract: Calculation of the Hartree-Fock Molecular Orbitals in which both the eigenvectors and screening constants of basic atomic orbitals have been varied and made self-consistent are presented in this paper. The calculated ionization potentials and excitation energies are compared with the experimental data. A number of other features of this calculation are presented and compared with the previously reported calculations.
Description: Author Institution: Department of Chemistry, New York University
URI: http://hdl.handle.net/1811/14902
Other Identifiers: 1965-U-12
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