THEORETICAL AND COMPUTATIONAL STUDIES OF INTERSTELLAR C2nH and SiC2m+1H

Abstract

This work focuses on computation of simulated spectra the C2nH family (n = {1, 2, . . .}) of carbon chain radical molecules and their silicon analogues, SiC2m+1H (m = {0, n}), that are potential carriers of the Diffuse Interstellar Bands (DIBs). High-level quantum chemical computations for the groundand excited-states of these radicals indicate agreement with experimental data that the ground-state of C2H is Σ while that of C6H, SiCH, SiC3H, and SiC5H is Π. On the other hand, most of the theoretical models employed in this work indicate that the ground state of C4H is Π, in disagreement with previous spectroscopic interpretations. Simulations of the electronic spectrum of the short chains considered here exhibit a strong π → π∗ transition that is too high in energy for these chains to be carriers of any of the DIBs, though longer chains remain viable candidates.

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@inproceedings{Fortenberry2009THEORETICALAC, title={THEORETICAL AND COMPUTATIONAL STUDIES OF INTERSTELLAR C2nH and SiC2m+1H}, author={Ryan C Fortenberry and T. Daniel Crawford}, year={2009} }