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Theoretical determination of the electron affinity of O2 molecule from the binding energy of O−2

1972; Elsevier BV; Volume: 14; Issue: 3 Linguagem: Inglês

10.1016/0009-2614(72)80121-0

1873-4448

Warren T. Zemke, G. Das, Arnold C. Wahl,

Photochemistry and Electron Transfer Studies

From the simple Hess cycle EA(O2) = D0(O−2) − D0(O2) + EA(O), since the dissociation energy for O2 and the electron affinity (EA) for O are well known, it is possible to determine the electron affinity of O2 if the dissociation energy for O−2 is known accurately. The method of optimized valence configurations is used to determine the binding energy of the ground state of the O−2 molecule-ion. All important correlation contributions within and between valence shells are obtained using the multiconfiguration self-consistent field (MC SCF) process. The calculations yield an O−2 dissociation energy value of 4.14 eV which results in EA(O2) = 0.42 eV. This theoretical value is in good agreement with the generally accepted experimental value of 0.43 ± 0.003 eV.