Stable negative ions and shape resonances in a series of organic molecules

We report on the theoretical determination of low-lying shape resonances in a selected set of seven molecules. The finite element discrete model method is used and the absolute differences between calculated and experimental values, where known, are ≲0.15 eV for the resonances lowest in energy. Diff...

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Bibliographic Details
Published in:The Journal of chemical physics 2013-09, Vol.139 (10), p.104308-104308
Main Author: Gallup, G A
Format: Article
Language:English
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Summary:We report on the theoretical determination of low-lying shape resonances in a selected set of seven molecules. The finite element discrete model method is used and the absolute differences between calculated and experimental values, where known, are ≲0.15 eV for the resonances lowest in energy. Difficulties expected with the higher calculated values are discussed. This article reports results for ortho-benzyne, benzene, naphthalene, anthracene, styrene, formamide, and acetamide. Comparisons are made with a few other calculations, again where available.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4819972