Weakly-bound clusters of atmospheric molecules: infrared spectra and   structural calculations of (CO$_2$)$_n$-(CO)$_m$-(N$_2$)$_p$, $(n, m, p)$ =   (2, 1, 0), (2, 0, 1), (1, 2, 0), (1, 0, 2), (1, 1, 1), (1, 3, 0), (1, 0, 3),   (1, 2, 1), (1, 1, 2)

A.J. Barclay; A.R.W. McKellar; A. Pietropolli Charmet; and N.; Moazzen-Ahmadi

arXiv:2202.13233·physics.atm-clus·April 6, 2022

Weakly-bound clusters of atmospheric molecules: infrared spectra and structural calculations of (CO$_2$)$_n$-(CO)$_m$-(N$_2$)$_p$, $(n, m, p)$ = (2, 1, 0), (2, 0, 1), (1, 2, 0), (1, 0, 2), (1, 1, 1), (1, 3, 0), (1, 0, 3), (1, 2, 1), (1, 1, 2)

A.J. Barclay, A.R.W. McKellar, A. Pietropolli Charmet, and N., Moazzen-Ahmadi

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TL;DR

This study combines structural calculations and high-resolution infrared spectroscopy to analyze weakly-bound clusters of atmospheric molecules, revealing their structures, vibrational modes, and differences from isolated molecules.

Contribution

It provides new detailed spectroscopic data and structural insights for CO$_2$-containing clusters, including previously unobserved configurations and vibrational characteristics.

Findings

01

CO$_2$-dimer units are non-planar in certain clusters.

02

Spectra reveal structural arrangements and vibrational modes.

03

Identification of intermolecular vibrations through combination bands.

Abstract

Structural calculations and high-resolution infrared spectra are reported for trimers and tetramers containing CO $_{2}$ together with CO and/or N $_{2}$ . Among the 9 clusters studied here, only (CO $_{2}$ ) $_{2}$ -CO was previously observed by high-resolution spectroscopy. The spectra, which occur in the region of the $ν_{3}$ fundamental of CO $_{2}$ (~2350 cm $^{- 1}$ ), were recorded using a tunable optical parametric oscillator source to probe a pulsed supersonic slit jet expansion. The trimers (CO $_{2}$ ) $_{2}$ -CO and (CO $_{2}$ ) $_{2}$ -N $_{2}$ have structures in which the CO or N $_{2}$ is aligned along the symmetry axis of a staggered side-by-side CO $_{2}$ dimer unit. The observation of two fundamental bands for (CO $_{2}$ ) $_{2}$ -CO and (CO $_{2}$ ) $_{2}$ -N $_{2}$ shows that this CO $_{2}$ dimer unit is non-planar, unlike (CO $_{2}$ ) $_{2}$ itself. For the trimers CO $_{2}$ -(CO) $_{2}$ and CO $_{2}$ -(N $_{2}$ ) $_{2}$ , the CO or N $_{2}$ monomers occupy…

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