Elsevier

Chemical Physics Letters

Volume 197, Issues 1–2, 4 September 1992, Pages 195-199
Chemical Physics Letters

Green function calculations of ionization energies of hyperalkali molecules

https://doi.org/10.1016/0009-2614(92)86046-KGet rights and content

Abstract

Vertical ionization energies of Li2O (6.89 eV), Li3O (3.45 eV), Li4O (4.71 eV), Li2S (6.51 eV), Li3S (4.11 eV), Li4S (5.07 eV), Na2O (5.48 eV), Na3O (3.13 eV) and Na4O (3.60 eV) have been calculated by the Green function method using extended basis sets. The calculated IPs of the “superalkalis” Li3O, Li4O, Li3S, Li4S, Na3O and Na4O are lower than the IPs of alkali metal atoms. The IPs decrease from Li2O to Li3O, from Li2S to Li3S and from Na2O to Na3O, but increase from Li3O to Li4O, from Li3S to Li4S and from Na3O to Na4O. These trends are due to the nature of the HOMOs. As the agreement between the calculated IPs and the experimental IPs is fair to good for Li2O, Li3O, Na2O, Na3O and Na4O, the major discrepancies for Li2S and especially for Li3S suggest that the latter molecule should be reinvestigated experimentally. Vertical electron affinities (electron capture energies) for Li2O (−0.23 eV), Li4O (0.62 eV), Li2S (0.19 eV), Li4S (0.29 eV), Na2O (−0.26 eV) and Na4O (0.45 eV) also were calculated by the Green function method.

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