Faculty and Student Publications

Document Type

Article

Publication Date

9-20-2019

Abstract

© 2019. The American Astronomical Society. All rights reserved.. Detecting anions in space has relied on a strong collaboration between theoretical and laboratory analyses to measure rotational spectra and spectroscopic constants to high accuracy. The advent of improved quantum chemical tools operating at higher accuracy and reduced computational cost is a crucial solution for the fundamental characterization of astrophysically relevant anions and their detection in the interstellar medium (ISM) and planetary atmospheres. In this context, we have turned toward the quantum chemical analysis of the penta-atomic dicyanoamine anion NCNCN- (), a structurally bent and polar compound. We have performed high-level coupled cluster theory quartic force field computations of satisfying both computational cost and accuracy conditions. We provide for the first time accurate spectroscopic constants and vibrational frequencies for this ion. In addition to exhibiting various Fermi resonances, displays a bright ν 2 (2130.9 cm-1) and a less intense ν 1 (2190.7 cm-1) fundamental vibrational frequency, making for strong markers for future infrared observations <5 μm. We have also determined near-IR overtone and combination bands of the bright fundamentals for which the 2ν 2 at 4312.1 cm-1 (2.319 μm) is the best candidate. could potentially exist and be detected in nitrogen-rich environments of the ISM such as IRC +10216 and other carbon-rich circumstellar envelopes, or in the atmosphere of Saturn's moon Titan, where advanced N-based reactions may lead to its formation.

Relational Format

journal article

DOI

10.3847/1538-4357/ab345e

Accessibility Status

Searchable text

Share

COinS
 
 

To view the content in your browser, please download Adobe Reader or, alternately,
you may Download the file to your hard drive.

NOTE: The latest versions of Adobe Reader do not support viewing PDF files within Firefox on Mac OS and if you are using a modern (Intel) Mac, there is no official plugin for viewing PDF files within the browser window.