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.
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| http://dx.doi.org/10.1063/1.4819972 | DOI Listing |
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