High-resolution spectroscopic study of the H<sub>2</sub>O–CO<sub>2</sub> van der Waals complex in the 2OH overtone range

Lauzin, Clément; Imbreckx, A.C.; Földes, Tomáš; Vanfleteren, Thomas; Moazzen‐Ahmadi, N.; Herman, Michel

doi:10.1080/00268976.2019.1706776

Cited by 3 publications

(2 citation statements)

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“…Subsequently, in 1998, Columberg et al 3 considerably extended the original water−CO 2 microwave observations. Meanwhile, in 1992, an infrared spectrum of H 2 O−CO 2 was observed by Block et al 4 6,7 in the 2OH overtone region, corresponding to the (v 1 , v 2 , v 3 ) = (2, 0, 0) and (1, 0, 1) vibrations of H 2 O (≈7200 cm −1 ).…”

Section: Introductionmentioning

confidence: 94%

“…Notably, their infrared analysis yielded an experimental value of 0.268 cm –1 for the sum of the H 2 O–CO 2 internal rotation tunneling splittings in the ground and excited (H 2 O ν 3 ) states, from which the ground state value could be estimated as about 0.134 cm –1 . More recently, infrared spectra of H 2 O–CO 2 and D 2 O–CO 2 have been observed in the region of the water bending vibration (1595 and 1178 cm –1 , respectively), and spectra of H 2 O–CO 2 were observed , in the 2OH overtone region, corresponding to the ( v 1 , v 2 , v 3 ) = (2, 0, 0) and (1, 0, 1) vibrations of H 2 O (≈7200 cm –1 ).…”

Section: Introductionmentioning

confidence: 98%

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Infrared Spectra of the Water–CO₂ Complex in the 4.3–3.6 μm Region and Determination of the Ground State Tunneling Splitting for HDO–CO₂

et al. 2023

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Spectra of water�CO 2 dimers are studied using a tunable midinfrared source to probe a pulsed slit jet supersonic expansion. H 2 O−CO 2 and D 2 O−CO 2 are observed in the CO 2 ν 3 fundamental region (≈2350 cm −1 ), D 2 O−CO 2 is also observed in the D 2 O ν 3 fundamental region (≈2790 cm −1 ), and HDO−CO 2 is observed in the HDO O−D stretch fundamental region (≈2720 cm −1 ), all for the first time in these regions. Analysis of the spectra yields excited state rotational parameters and vibrational shifts. They also yield the first experimental values of the ground state internal rotation tunneling splittings for D 2 O−CO 2 (0.003 cm −1 ) and HDO−CO 2 (0.0234 cm −1 ). The latter value is a direct determination made possible by the reduced symmetry of HDO−CO 2 . These results provide stringent and easily interpreted tests for theoretical water− CO 2 potential energy surface calculations.

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Section: Introductionmentioning

confidence: 94%

Section: Introductionmentioning

confidence: 98%

Infrared Spectra of the Water–CO₂ Complex in the 4.3–3.6 μm Region and Determination of the Ground State Tunneling Splitting for HDO–CO₂

et al. 2023

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Intermolecular rovibrational states of the H2O–CO2 and D2O–CO2 van der Waals complexes

Felker

Bačić

2022

The Journal of Chemical Physics

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We present quantum five-dimensional bound-state calculations of the fully coupled intermolecular rovibrational states of H2O–CO2 and D2O–CO2 van der Waals (vdW) complexes in the rigid-monomer approximation for the total angular momentum J values of 0, 1, and 2. A rigid-monomer version of the recent ab initio full-dimensional (12D) potential energy surface of H2O–CO2 [Q. Wang and J. M. Bowman, J. Chem. Phys. 147, 161714 (2017)] is employed. This treatment provides for the first time a rigorous and comprehensive description of the intermolecular rovibrational level structure of the two isotopologues that includes the internal-rotation tunneling splittings and their considerable sensitivity to rotational and intermolecular vibrational excitations, as well as the rotational constants of the two vdW complexes. Two approaches are used in the calculations, which differ in the definition of the dimer-fixed (DF) frame and the coordinates associated with them. We demonstrate that with the approach introduced in this work, where the DF frame is fixed to the CO2 moiety, highly accurate results are obtained using significantly smaller basis sets in comparison to those for the alternative approach. In addition, the resulting wavefunctions tend to lend themselves better to physical interpretation and assignment. The H2O–CO2 ground-state internal-rotation tunneling splittings, the rotational transition frequencies, and the rotational constants of both vdW complexes are in excellent agreement with the experimental results. The calculated intermolecular vibrational fundamentals agree well with the scant terahertz spectroscopy data for these complexes in cryogenic neon matrices.

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Understanding the high-resolution spectral signature of the N2–H2O van der Waals complex in the 2OH stretch region

Glorieux,

Hays,

Bogomolov

et al. 2023

The Journal of Chemical Physics

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We present the observation of the N2–H2O van der Waals complex in the 2OH stretch overtone region. The high-resolution jet cooled spectra were measured using a sensitive continuous wave cavity ringdown spectrometer. Several bands were observed and vibrationally assigned in terms of ν1, ν2, and ν3, the vibrational quantum numbers of the isolated H2O molecule, as (ν1′ν2′ν3′)←(ν1″ν2″ν3″)=(200)←(000) and (101) ← (000). A combination band involving the excitation of the in-plane bending motion of N2 and the (101) vibration of water is also reported. The spectra were analyzed using a set of four asymmetric top rotors, each associated with a nuclear spin isomer. Several local perturbations of the (101) vibrational state were observed. These perturbations were assigned to the presence of the nearby (200) vibrational state and to the combination of (200) with intermolecular modes.

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High-resolution spectroscopic study of the H₂O–CO₂ van der Waals complex in the 2OH overtone range

Cited by 3 publications

References 26 publications

Infrared Spectra of the Water–CO₂ Complex in the 4.3–3.6 μm Region and Determination of the Ground State Tunneling Splitting for HDO–CO₂

Infrared Spectra of the Water–CO₂ Complex in the 4.3–3.6 μm Region and Determination of the Ground State Tunneling Splitting for HDO–CO₂

Intermolecular rovibrational states of the H2O–CO2 and D2O–CO2 van der Waals complexes

Understanding the high-resolution spectral signature of the N2–H2O van der Waals complex in the 2OH stretch region

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High-resolution spectroscopic study of the H2O–CO2 van der Waals complex in the 2OH overtone range

Cited by 3 publications

References 26 publications

Infrared Spectra of the Water–CO2 Complex in the 4.3–3.6 μm Region and Determination of the Ground State Tunneling Splitting for HDO–CO2

Infrared Spectra of the Water–CO2 Complex in the 4.3–3.6 μm Region and Determination of the Ground State Tunneling Splitting for HDO–CO2

Intermolecular rovibrational states of the H2O–CO2 and D2O–CO2 van der Waals complexes

Understanding the high-resolution spectral signature of the N2–H2O van der Waals complex in the 2OH stretch region

Contact Info

Product

Resources

About

High-resolution spectroscopic study of the H₂O–CO₂ van der Waals complex in the 2OH overtone range

Infrared Spectra of the Water–CO₂ Complex in the 4.3–3.6 μm Region and Determination of the Ground State Tunneling Splitting for HDO–CO₂

Infrared Spectra of the Water–CO₂ Complex in the 4.3–3.6 μm Region and Determination of the Ground State Tunneling Splitting for HDO–CO₂