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- W3100422425 abstract "Fingerprints of antiaromaticity in the negative ion (Li$_3$Al$_4$)$^-$, this species being realizable via a laser vaporization technique, are revealed by means of an emph{ab initio} quantum-chemical investigation. First, the ground-state equilibrium geometry of this ion is predicted. Also, for the corresponding inhomogeneous electron liquid, the characteristics of the HOMO are studied, both for the square and the rectangular Al$_4$ geometry in two low-lying isomers of the negative ion. There is no particular sensitivity to the change in geometry of the Al$_4$ configuration. Therefore, we have calculated theoretically chemical shifts (NICS), which contain remarkable fingerprints of antiaromaticity. As to future directions, some comments are added in relation to the Shannon entropy." @default.
- W3100422425 created "2020-11-23" @default.
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- W3100422425 date "2013-12-16" @default.
- W3100422425 modified "2023-09-25" @default.
- W3100422425 title "Fingerprints of antiaromaticity in the negative ion (Li3Al4)−via anab initioquantum-chemical study of the equilibrium structure of the inhomogeneous electron liquid" @default.
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- W3100422425 doi "https://doi.org/10.1080/00319104.2014.862058" @default.
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