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Green function calculations of ionization energies of hyperalkali molecules

✍ Scribed by Vyacheslav G. Zakrzewski; Wolfgang von Niessen; Alexander I. Boldyrev; Paul von Ragué Schleyer

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
423 KB
Volume
197
Category
Article
ISSN
0009-2614

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✦ Synopsis

Vertical ionization energies of Liz0 (6.89 eV), L&O (3.45 eV), L&O (4.71 eV), LizS (6.51 eV), LiXS (4.11 eV), LQ (5.07 eV), Na,O (5.48 eV), Na90 (3.13 eV) and Na,O (3.60 eV) have been calculated by the Green function method using extended basis sets. The calculated IPs of the "superalkalis" L&O, Li40, L&S, L&S, Na,O and Na,O are lower than the IPs of alkali metal atoms. The IPs decrease from Liz0 to L&O, from Liz!3 to Lips and from NazO to Na,O, but increase from Li30 to L&O, from L&S to Li4S and from Na,O to Na,O. 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 L&O, LiXO, Na*O, Na30 and Na,O, the major discrepancies for L&S and especially for Li$ suggest that the latter molecule should be reinvestigated experimentally. Vertical electron affinities (electron capture energies) for Liz0 (-0.23 eV), L&O (0.62 eV), L&S (0.19 eV), Li$ (0.29 eV), Na20 (-0.26 eV) and Na,O (0.45 eV) also were calculated by the Green function method.

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