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Theoretical determination of the ionization potentials of the 1σ and 2σ electrons of CO(1Σ+)

par Berger, Sylviane ;Verhaegen, Georges
Référence Chemical physics letters, 50, 3, page (468-475)
Publication Publié, 1977-09

Article révisé par les pairs

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Résumé :

Large-basis-set calculations of near Hartree-Fock accuracy were performed on CO+(1σ-hole 2Σ+) and CO+)2σ-hole, 2Σ+); correlation energies for these systems and for CO were calculated using an atoms-in-molecule approach, relativistic energies and vibrational structure corrections were also considered. The results are: IP(CO, 1σ) = 542.4 (542.57) eV, IP(CO,2σ) = 297.0 (296.24) cV, Dc(CO, 1Σ+) = 10.8 (11.1) Ev, D3(CO+, 1σ, 2Σ+) = 11.9 eV, De(CO+, 2σ, 2Σ+) = 9.1 eV, where IP and De stand respectively for ionization potential and dissociation energy, and where the numbers in parentheses refer to the most recent experimental values. The electron transfers resulting from the ionization of inner-shell electrons are discussed. Finally a quantitative correlation is developed correlating absolute chemical shifts to charge densities. Agreement between the calculated values and those derived from the correlation is quite satisfactory. © 1977.