Computational study of the rovibrational spectrum of CO 2 –N 2

Phys. Chem. Chem. Phys.

Mehnen

et al. 2022

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Section: Analytical Potential Functionmentioning

confidence: 99%

Theoretical study of the CO₂–O₂ van der Waals complex: potential energy surface and applications

Ajili

Phys. Chem. Chem. Phys.

Mehnen

et al. 2022

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“…As we have done in the past for other van der Waals dimers composed of linear monomer fragments, [74][75][76][77][78][79][80][81][82][83][84][85] an analytical representation of the PES was constructed using an automated interpolating moving least squares (IMLS) methodology, which is available as a software package under the name autosurf. 86 As usual, 87,88 a local fit was expanded about each data point, and the final potential is obtained as the normalized weighted sum of the local fits.…”

Section: Potential Energy Surfacementioning

confidence: 99%

Fully quantum calculations of O2–N2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line

Gancewski

Jóźwiak

The Journal of Chemical Physics

et al. 2021

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A proper description of the collisional perturbation of the shapes of molecular resonances is important for remote spectroscopic studies of the terrestrial atmosphere. Of particular relevance are the collisions between the O 2 and N 2 molecules -the two most abundant atmospheric species. In this work, we report a new highly accurate O 2 (X 3 Σ − g )-N 2 (X 1 Σ + g ) potential energy surface and use it for performing the first quantumscattering calculations addressing line shapes for this system. We use it to model the shape of the 118 GHz fine structure line in O 2 perturbed by collisions with N 2 molecules, a benchmark system for testing our methodology in the case of an active molecule in a spin triplet state. The calculated collisional broadening of the line agrees well with the available experimental data over a wide temperature range relevant for the terrestrial atmosphere. This work constitutes a step towards populating the spectroscopic databases with ab initio line-shape parameters for atmospherically relevant systems.

“…The two dimensional (2D) PES was constructed using an automated interpolating moving least squares (IMLS) methodology, which has been used in several previous studies 24,[83][84][85][86][87] and has been recently released as a software package under the name AUTOSURF. 88 As usual, 89 a local fit was expanded about each data point and the final potential is obtained as the normalized weighted sum of the local fits.…”

Section: Potential Energy Surfacementioning

confidence: 99%

Inelastic scattering in isotopologues of O₂–Ar: the effects of mass, symmetry, and density of states

Bop

Phys. Chem. Chem. Phys.

Sur

et al. 2021

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