# Infrared spectra of neutral bent carbon dioxide

## TL;DR

This study combines ab initio and quantum dynamical methods to analyze the vibrational spectra and dipole moments of various bent neutral CO₂ isomers, revealing their infrared activity and potential surface interactions.

## Contribution

It provides detailed vibrational and spectral data for multiple bent CO₂ isomers, including their dipole moments and infrared transition strengths, which were previously uncharacterized.

## Key findings

- All bent isomers have permanent dipole moments.
- The antisymmetric stretch mode is the strongest IR transition.
- Distinct absorption bands and isotopic shifts can identify different isomers.

## Abstract

A combined ab initio and quantum dynamical study characterizes a family of bent neutral carbon dioxide molecules in terms of their vibrational levels, electric dipole moment surfaces, and infrared spectra in the gas phase. The considered isomers include the dioxiranylidene (cyclic) form of CO$_2$ with the equilibrium valence angle of 72$^\circ$, belonging to the ground electronic state, and four open structures with the valence angles of 118$^\circ$/119$^\circ$ (belonging to the singlet and triplet electronic states $2^1\!A'$ and $1^3\!A'$, respectively) and 127$^\circ$/128$^\circ$ (states $1^1\!A"$ and $1^3\!A"$, respectively). All studied bent structures possess permanent dipole moments. For all isomers, the antisymmetric stretch fundamental is the strongest infrared transition. Individual bent molecules can be distinguished on the basis of strong absorption bands in the frequency window 1100\,cm$^{-1}$ --- 1800\,cm$^{-1}$ as well as isotopic shifts in the progression of antisymmetric stretch mode. Excitation of bent neutral carbon dioxide near a perfect metal surface is also briefly discussed. It is argued that the excitation energy from the linear ground state exhibits a red red shift which depends on the molecule---metal distance.