The Rydberg states of trans-1,3-5-hexatriene from ab initio and configuration interaction calculations |
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Authors: | Marco A.C. Nascimento William A. Goddard |
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Affiliation: | 1. Instituto de Quimica, Departamento de Fisico-Quimica, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brasil |
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Abstract: | Self-consistent ab initio and configuration interaction (CI) calculations are presented for the Rydberg states of the trans-1,3,5-hexatriene molecule. Seven Rydberg series were identified, four optically allowed (ns, nd s 2, nd 29) and three optically forbidden (np z, np y, np z). These present results plus previous calculations on the valence states are used to assign the transitions observed in the ultraviolet (UV), electron-impact (EI) and two-photon spectra of this molecule. |
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