[HTML][HTML] Accurate calculations of beyond-Voigt line-shape parameters from first principles for the He-perturbed HD rovibrational lines: A comprehensive dataset in the …

K Stankiewicz, N Stolarczyk, H Jóźwiak… - Journal of Quantitative …, 2021 - Elsevier
We report a comprehensive dataset of beyond-Voigt line-shape parameters (pressure
broadening and shift coefficients, their speed-dependences, and the complex Dicke …

First detection of the atomic isotope in the mesosphere and lower thermosphere of Earth

H Wiesemeyer, R Güsten, R Aladro, B Klein… - Physical Review …, 2023 - APS
In the lower atmosphere of Earth, oxygen contains a higher fraction of the heavy O 18
isotope than ocean water does (Dole effect). This isotopic enrichment is a signature of …

Ab initio quantum scattering calculations and a new potential energy surface for the HCl (X1Σ+)–O2 (X3Σg−) system: Collision-induced line shape parameters for O2 …

A Olejnik, H Jóźwiak, M Gancewski… - The Journal of …, 2023 - pubs.aip.org
Ab initio quantum scattering calculations and a new potential energy surface for the HCl
(X1Σ+)–O2 (⁠ X3Σg−⁠) system: Collision-induced line shape parameters for O2-perturbed …

Parameterized model to approximate theoretical collision-induced absorption band shapes for O2-O2 and O2-N2

EM Adkins, T Karman, A Campargue… - Journal of Quantitative …, 2023 - Elsevier
Collision-induced absorption from vibronic transitions of O 2-O 2 and O 2-N 2 collision
complexes is an important contributor to light-matter interaction in the atmosphere with …

Mixed quantum/classical calculations of rotationally inelastic scattering in the CO+ CO system: a comparison with fully quantum results

D Bostan, B Mandal, C Joy, M Żółtowski… - Physical Chemistry …, 2024 - pubs.rsc.org
An updated version of the CO+ CO potential energy surface from [R. Dawes, XG Wang and
T. Carrington, J. Phys. Chem. A 2013, 117, 7612] is presented, that incorporates an …

[HTML][HTML] Ab initio quantum scattering calculations for the CO–O2 system and a new CO–O2 potential energy surface: O2 and air broadening of the R (0) line in CO

A Zadrożny, H Jóźwiak, E Quintas-Sánchez… - The Journal of …, 2022 - pubs.aip.org
We present ab initio calculations of the collisional broadening of the R (0) pure rotational
line in CO (at 115 GHz) perturbed by O 2. Our calculations are done in a fully quantum way …

Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics

M Shakiba, AV Akimov - Theoretical Chemistry Accounts, 2023 - Springer
In this Festschrift contribution in honor of Prof. Maurizio Persico, we present a systematic
derivation and comprehensive assessment of several integrators for quantum–classical time …

Pressure and temperature dependencies of air-perturbed O2 B-band line shapes

K Bielska, DD Tran, AA Balashov… - … Acta Part A: Molecular …, 2023 - Elsevier
The air-broadened lines from the oxygen B band were measured for the first time in
controlled laboratory conditions with a high signal-to-noise ratio using frequency-stabilized …

Collisional excitation of C2H− by H2: New interaction potential and scattering calculations

F Dumouchel, E Quintas-Sánchez, C Balança… - The Journal of …, 2023 - pubs.aip.org
Interstellar anions play an important role in astrochemistry as being tracers of the physical
and chemical conditions in cold molecular clouds and circumstellar gas. The local …

Theoretical study of the CO 2–O 2 van der Waals complex: potential energy surface and applications

Y Ajili, E Quintas-Sánchez, B Mehnen… - Physical Chemistry …, 2022 - pubs.rsc.org
A four-dimensional-potential energy surface (4D-PES) of the atmospherically relevant
carbon dioxide–oxygen molecule (CO2–O2) van der Waals complex is mapped using the ab …