Poster Session

Poster Session I (4pm-6pm CDT)

4:00 pm – 6:00 pm, Tuesday June 4 // Session D00

Topics:

Ab initio quantum scattering calculations for modeling collision-perturbed spectra of atmosphere-relevant molecular systems

Poster 9

Presenter: Hubert Jozwiak (Nicolaus Copernicus University in Torun)

Authors: Maciej Gancewski (Nicolaus Copernicus University in Torun), Artur Olejnik (Nicolaus Copernicus University in Torun), Piotr Wcislo (Nicolaus Copernicus University in Toruń)

An accurate description of collisional effects on the shapes of optical resonances is crucial for a reliable interpretation of molecular spectra and for reducing systematic errors in Earth’s

atmospheric measurements. We introduce a theoretical framework for describing the shape of molecular spectra, based on quantum scattering calculations and ab initio potential energy surfaces. We present computational tools developed in our group that address the challenges in solving coupled-channel equations in diatom-diatom systems. We discuss the application of this theoretical approach to collisional systems relevant to terrestrial atmospheric studies. In particular, we highlight our recent findings on the resonances in CO, O₂, and HCl, perturbed by collisions with the most abundant species of Earth’s atmosphere: N₂ and O₂.

Funding acknowledgement

The project was supported by the National Science Centre in Poland through Projects No. 2021/43/O/ST2/00211 and 2022/46/E/ST2/00282. We gratefully acknowledge Polish high-performance computing infrastructure PLGrid (HPC Centers: ACK Cyfronet AGH, CI TASK) for providing computer facilities and support within the computational grant, Grant No. PLG/2023/016409. Calculations have been carried out using resources provided by the Wroclaw Centre for Networking and Supercomputing (http://wcss.pl), Grant No. 546. The research is a part of the program of the National Laboratory FAMO in Toruń, Poland.

POSTERS (157)