Theoretical studies for the infrared spectra of Ar–CO2 complex: Fundamental and combination bands

Zhao, Aiqing; Shi, Lipeng; Tian, Yanshan; Zheng, Li‐Min; Zheng, Rui

doi:10.1016/j.saa.2018.06.064

Cited by 12 publications

(9 citation statements)

References 40 publications

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“…The results of this analysis are depicted in Figures 10 and S26−S38, suggesting that the 4D e / 3D e and 2D e models always produce density peaks around the linear TSs (note the reversed scale employed for the blue curves in Figure 10c,f). Therefore, it is quite surprising that no s u c h o b s e r v a t i o n w a s m a d e i n p r e v i o u s studies, 30,40,49,61,[69][70][71]76 where 2D models were utilized to deduce vibrational states for CO 2 •Ar, OCS•Ar, N 2 O•Ne, and N 2 O•Ar.…”

Section: Journal Of Chemicalmentioning

confidence: 99%

“…Examining the solvation of neutral polyatomic linear molecules, such as CO 2 , CS 2 , OCS, N 2 O, HCN, C 2 H 2 , and CNCCH by rare-gas atoms, Rg = He, Ne, Ar, Kr, and Xe, is certainly not a new research topic; a significant amount of structural and spectroscopic information has been gathered for these systems, both via experimental and computational means. – Many experimental investigations focusing on the interactions of CO 2 , OCS, ,, and N 2 O with bosonic 4 He atoms have been conducted to understand the so-called microscopic superfluidity phenomenon. , This effect may also be present in charged species, though it has not been probed experimentally.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms

Tóbiás,

Simkó,

Császár

2023

J. Chem. Theory Comput.

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Section: Journal Of Chemicalmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms

Tóbiás,

Simkó,

Császár

2023

J. Chem. Theory Comput.

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“…12,13 There have been many theoretical investigations of CO2-Ar interactions, [11][12][13][14][15][16][17][18][19] including two relatively recent ab initio studies of the complete potential surface which explicitly include its dependence on the CO2 3 mode. 20,21 But as far as we know, there are no theoretical predictions of the shift or splitting of the CO2 2 mode in CO2-Ar.…”

Section: Introductionmentioning

confidence: 99%

SYMMETRY BREAKING OF THE BENDING MODE OF CO2 IN THE PRESENCE OF Ar

Gartner¹,

Moazzen‐Ahmadi²,

McKellar³

et al. 2020

Proceedings of the 2020 International Symposium on Molecular Spectroscopy

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The weak infrared spectrum of CO 2-Ar corresponding to the (v 1 , v l2 2 , v 3) = (01 1 1) ← (01 1 0) hot band of CO 2 is detected in the region of the carbon dioxide ν 3 fundamental vibration (∼2340 cm −1), using a tunable OPO to probe a pulsed supersonic slit jet expansion. While this method was previously thought to cool clusters to the lowest rotational states of the ground vibrational state, here we show that under suitable jet expansion conditions, sufficient population remains in the first excited bending mode of CO 2 (1-2%) to enable observation of vibrationally hot CO 2-Ar, and thus to investigate the symmetry breaking of the intramolecular bending mode of CO 2 in the presence of Ar. The bending mode of CO 2 monomer splits into an in-plane and an out-of-plane mode, strongly linked by a Coriolis interaction. Analysis of the spectrum yields a direct measurement of the in-plane / out-of-plane splitting measured to be 0.8770 cm −1. This aspect of intramolecular interactions has received little previous experimental and theoretical consideration. Therefore, we provide an additional avenue by which to study the intramolecular dynamics of this simplest dimer in its bending modes. Similar results are obtained for CO 2-Ne.

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“…There are numerous theoretical investigations of the CO2-Ar interaction potential. [19][20][21][22][23][24][25] Experimental information on doped rare gas clusters with n > 3 is in short supply with the notable exception of helium, whose superfluid nature has allowed spectroscopy of a whole range of cluster sizes and dopant molecules. Thus for CO2-(He)n, spectra have been observed for n = 1 to noted: "… the resulting [cluster] structures can be quite different from those obtained from gas phase nucleation".…”

mentioning

confidence: 99%

“…Its structure locates the second Ar atom in a position equivalent to the first, giving a C 2 v point group structure with an Ar–Ar distance of about 3.8 Å. There are numerous theoretical investigations of the CO 2 –Ar interaction potential. − …”

mentioning

confidence: 99%

Observing the Completion of the First Solvation Shell of Carbon Dioxide in Argon from Rotationally Resolved Spectra

Barclay

McKellar

Moazzen‐Ahmadi

2022

J. Phys. Chem. Lett.

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Widespread interest in weakly bound molecular clusters of medium size (5 ~ 50 molecules) is motivated by their complicated energy landscapes, which lead to hundreds or thousands of distinct isomers. But most studies are theoretical in nature, and there are no experimental results which provide definitive structural information on completion of the first solvation shell. Here we assign rotationally resolved mid-infrared spectra to argon clusters containing a single carbon dioxide molecule, CO2-Ar15 and CO2-Ar17. These mark completion of the first solvation shell for CO2 in argon. The assignments are confirmed by nuclear spin intensity alternation in the spectra, a marker of highly symmetric structures for these clusters. Precise values are determined for rotational parameters, and for shifts of the CO2 vibrational frequency induced by the argon atoms.The spectra indicate possible low frequency (2 cm -1 ) vibrational modes in these clusters, posing a challenge for future cluster theory.

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Theoretical studies for the infrared spectra of Ar–CO2 complex: Fundamental and combination bands

Cited by 12 publications

References 40 publications

Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms

Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms

SYMMETRY BREAKING OF THE BENDING MODE OF CO2 IN THE PRESENCE OF Ar

Observing the Completion of the First Solvation Shell of Carbon Dioxide in Argon from Rotationally Resolved Spectra

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