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Finite Element Analysis of Molecular Rydberg States

M.G. Levy[1], X. Liang[1], R.M. Stratt[1], and P.M. Weber[1]

[1]Department of Chemistry, Brown University, Providence, Rhode Island, USA

Identifying molecules requires associating molecular structures with their electronic energy levels. In this paper we introduce a novel technique for the calculation of molecular Rydberg levels. The technique allows for easy visualization of the associated wavefuntions to make unambiguous assignments. The value calculated for the 3p state of trimethylamine is most closely in agreement with recent experimental data. The 3s state was also calculated. The method, which should be extendable to all Rydberg-excited molecules, appears to increase in accuracy for higher-lying states.