Electronic and Rovibrational Quantum Chemical Analysis of C$_3$P$^-$: The Next Interstellar Anion?

TL;DR

This study uses advanced quantum chemical methods to analyze C$_3$P$^-$, suggesting it has detectable properties and excited states that could make it a promising interstellar molecule, similar to known anions.

Contribution

It provides detailed quantum chemical analysis of C$_3$P$^-$, highlighting its potential as an interstellar anion and offering spectroscopic data to aid future detection.

Findings

C$_3$P$^-$ likely has a dipole-bound excited state.

C$_3$P$^-$ has a larger dipole moment than neutral C$_3$P.

Quantum chemical calculations provide spectroscopic constants for detection.

Abstract

C$_3$P$^-$ is analogous to the known interstellar anion C$_3$N$^-$ with phosphorus replacing the nitrogen in a simple step down the periodic table. In this work, it is shown that C$_3$P$^-$ 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, C$_3$P$^-$ has a valence excited state that may lead to further stabilization of this molecule, and C$_3$P$^-$ has a larger dipole moment than neutral C$_3$P ($\sim 6$ D vs. $\sim 4$ D). As such, C$_3$P$^-$ is probably a more detectable astromolecule than even its corresponding neutral radical. Highly-accurate quantum chemical quartic force fields are also applied to C$_3$P$^-$ and its singly $^{13}$C substituted isotopologues in order to provide structures, vibrational frequencies, and spectroscopic constants that may aid in its detection.