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Nejmeddine Jaïdane

Publications and source records attributed to Nejmeddine Jaïdane.

2 recordsLinked to original sources

Comprehensive Ab Initio Quantum Computations of CO$_{\rm 2}$-H$_{\rm 2}$ and CO$_{\rm 2}$-He Collisional Properties

We present comprehensive \textsl{ab initio} fully quantum calculations of CO$_{\rm 2}$--H$_{\rm 2}$ and CO$_{\rm 2}$--He collisional properties. Our framework combines CCSD(T) potential-energy-surface calculations with close-coupling dynamical scattering in the \YUMI~framework to derive elastic and inelastic cross sections, rate coefficients, and pressure broadening parameters. We characterize the rotational dependence of the broadening coefficients up to $j=25$ for CO$_{\rm 2}$--H$_{\rm 2}$ and $j=40$ for CO$_{\rm 2}$--He, and their temperature dependence over 40--800 K. We also provide Padé fits as a function of rotational quantum number, enabling extrapolation and integration into spectroscopic databases including HITRAN and HITEMP. The resulting pressure broadening coefficients reproduce available experimental measurements on an absolute scale, without empirical correction factors, and meet the $\sim$10\% precision requirement identified for \textit{JWST}-era exoplanet atmospheric studies. This represents a substantial improvement over previously available parameters, which at higher temperatures ($T>400$ K) can fall outside the desired precision by up to a factor of five. All derivations, computed collisional properties, and database-ready products are provided with this manuscript. Together, these results establish a comprehensive \textsl{ab initio}, parameter-free, fully quantum foundation for CO$_2$ collisional broadening by H$_2$ and He, while demonstrating the transformative potential of the ab-initio approach for next-generation spectroscopic needs across planetary atmospheres, combustion, health sciences, and fusion-plasma diagnostics.

physics.chem-ph

Ab initio quantum dynamics as a scalable solution to the exoplanet opacity challenge: A case study of CO$_2$ in hydrogen atmosphere

Light-matter interactions lie at the heart of our exploration of exoplanetary atmospheres. Interpreting data obtained by remote sensing is enabled by meticulous, time- and resource-consuming work aiming at deepening our understanding of such interactions (i.e., opacity models). Recently, Niraula et al. 2022 pointed out that due primarily to limitations on our modeling of broadening and far-wing behaviors, opacity models needed a timely update for exoplanet exploration in the JWST era, and thus argued for a scalable approach. In this proof-of-concept study, we introduce an end-to-end solution from \textsl{ab initio} calculations to pressure broadening, and use a perturbation framework to identify the need for precision to a level of $\sim$10\%. We focus on the CO$_2$-H$_2$ system as CO$_2$ is a key absorption feature for exoplanet research (primarily in many gas giants) at $\sim$4.3$μ$m as pressure-broadening parameters required for interpreting such observations remain sparse. We compute elastic and inelastic cross-sections for the collision of {ortho-}H$_2$~with CO$_2$, in the ground vibrational state, and at the coupled-channel fully converged level. For scattering energies above $\sim$20~cm$^{-1}$, moderate precision inter-molecular potentials are indistinguishable from high precision ones in cross-sections. Our calculations agree with the currently available measurement within 7\%, i.e., well beyond the precision requirements.

astro-ph.EP