Matrix-isolation FTIR study of carbon dioxide: Reinvestigation of the CO2 dimer and CO2⋯N2 complex

Castaño, Jovanny A. Gómez; Fantoni, A.C.; Romano, Rosana M.

doi:10.1016/j.molstruc.2007.08.035

Cited by 40 publications

(26 citation statements)

References 32 publications

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“…They deduced a T-shaped structure for CO 2 -N 2 , with O=C=O as the cross of the T and the N≡N axis pointing toward the carbon atom in good accordance with the nuclear spin statistics and rotational constants deduced from their spectra. Ten years later, Gomez Castano et al 6 confirmed the results of Walsh et al using a matrix isolation Fourier Transform IR (FTIR) spectroscopy. In 2010, Frohman et al 7 provided the microwave spectrum of CO 2 -N 2 and of its isotopomers using a pulsed-jet Fourier transform microwave (FTMW) spectrometer.…”

Section: Introductionmentioning

confidence: 68%

Potential energy surface of the CO2–N2 van der Waals complex

Nasri

Ajili

Jaı̈dane

et al. 2015

The Journal of Chemical Physics

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Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO2-N2 van der Waals complex is generated using the explicitly correlated coupled cluster with single, double, and perturbative triple excitation (CCSD(T)-F12) method in conjunction with the augmented correlation consistent triple zeta (aug-cc-pVTZ) basis set. This 4D-PES is mapped along the intermonomer coordinates. An analytic fit of this 4D-PES is performed. Our extensive computations confirm that the most stable form corresponds to a T-shape structure where the nitrogen molecule points towards the carbon atom of CO2. In addition, we located a second isomer and two transition states in the ground state PES of CO2-N2. All of them lay below the CO2 + N2 dissociation limit. This 4D-PES is flat and strongly anisotropic along the intermonomer coordinates. This results in the possibility of the occurrence of large amplitude motions within the complex, such as the inversion of N2, as suggested in the recent spectroscopic experiments. Finally, we show that the experimentally established deviations from the C2v structure at equilibrium for the most stable isomer are due to the zero-point out-of-plane vibration correction.

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Section: Introductionmentioning

confidence: 68%

Potential energy surface of the CO2–N2 van der Waals complex

Nasri

Ajili

Jaı̈dane

et al. 2015

The Journal of Chemical Physics

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“…Additionally, CO 2 [23], CO [24], CS 2 [25], OCS [26,27] and SO 2 [28] were identified through their characteristic Ar-matrix IR bands, presumably arising from secondary photochemical channels.…”

Section: Matrix Photochemistrymentioning

confidence: 99%

Conformational and spectroscopic study of xanthogen ethyl formates, ROC(S)SC(O)OCH2CH3. Isolation of CH3CH2OC(O)SH

Juncal

Cozzarín

Romano

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…46 This structure has also been shown to be consistent with recent matrix isolation FTIR spectra. 47 The optimized geometry of the CO 2 -N 2 complex has been reported with the MP2/aug-cc-pVDZ and MP2/6-311+G(d) methods, and the potential energy surface has been explored using fixed monomer geometries at the MP4 and CCSD(T) levels of theory. [47][48][49] Our present CCSD(T) and CCSD(T)-F12 calculations are consistent with these previous investigations and find the global minimum of CO 2 -N 2 to be a planar symmetric "T-shaped" structure of C 2v symmetry.…”

Section: B Complex Geometrymentioning

confidence: 99%

Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method

Lange

Lane

2011

The Journal of Chemical Physics

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We have optimized the lowest energy structures and calculated interaction energies for the CO(2)-Ar, CO(2)-N(2), CO(2)-CO, CO(2)-H(2)O, and CO(2)-NH(3) dimers with the recently developed explicitly correlated coupled cluster singles doubles and perturbative triples [CCSD(T)]-F12 methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. For a given cardinal number, we find that results obtained with the CCSD(T)-F12 methods are much closer to the CCSD(T) complete basis set limit than the conventional CCSD(T) results. The relatively modest increase in the computational cost between explicit and conventional CCSD(T) is more than compensated for by the impressive accuracy of the CCSD(T)-F12 method. We recommend use of the CCSD(T)-F12 methods in combination with the VXZ-F12 basis sets for the accurate determination of equilibrium geometries and interaction energies of weakly bound electron donor acceptor complexes.

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Matrix-isolation FTIR study of carbon dioxide: Reinvestigation of the CO2 dimer and CO2⋯N2 complex

Cited by 40 publications

References 32 publications

Potential energy surface of the CO2–N2 van der Waals complex

Potential energy surface of the CO2–N2 van der Waals complex

Conformational and spectroscopic study of xanthogen ethyl formates, ROC(S)SC(O)OCH2CH3. Isolation of CH3CH2OC(O)SH

Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method

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