Electronic and Rovibrational Quantum Chemical Analysis of C3_3P−^-: The Next Interstellar Anion?

preprint2015arXivOpen access

Abstract

C3_3P−^- is analogous to the known interstellar anion C3_3N−^- with phosphorus replacing the nitrogen in a simple step down the periodic table. In this work, it is shown that C3_3P−^- is likely to possess a dipole-bound excited state. It has been hypothesized and observationally supported that dipole-bound excited states are an avenue through which anions could be formed in the interstellar medium. Additionally, C3_3P−^- has a valence excited state that may lead to further stabilization of this molecule, and C3_3P−^- has a larger dipole moment than neutral C3_3P (∼6\sim 6 D vs. ∼4\sim 4 D). As such, C3_3P−^- is probably a more detectable astromolecule than even its corresponding neutral radical. Highly-accurate quantum chemical quartic force fields are also applied to C3_3P−^- and its singly 13^{13}C substituted isotopologues in order to provide structures, vibrational frequencies, and spectroscopic constants that may aid in its detection.

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