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Erratum: Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts

✍ Scribed by J. Oscar C. Eduard LluÍs Juvencio Miquel Jiménez-Halla; Matito; Blancafort; Robles; Solà

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
274 KB
Volume
32
Category
Article
ISSN
0192-8651

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✦ Synopsis

Page 2766. After several tests, in our previous manuscript, 1 we concluded that ''the 1 A 1 0 () state is the ground state of cyclo-[M 3 ] 2À (M ¼ Be, Mg, and Ca) species.'' After the publication of our work, Giri et al. 2 reported that the triplet state for these cyclo-[M 3 ] 2À species is more stable than the singlet one. In view of this conclusion, we revised our results and we find that the triplet state one reaches depends on the initial molecular orbitals (MOs) guess. Thus when one optimizes the triplet state starting from the (MOs) of the 1 A 1 0 ()

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