arXiv subjects

Ernesto Quintas-Sánchez

Publications and source records attributed to Ernesto Quintas-Sánchez.

5 recordsLinked to original sources

arXiv2026

Collisional excitation of E- and Z-ethanimine to model cold molecular clouds

Context. Ethanimine is a prebiotically relevant complex organic molecule that has been proposed as a key precursor of amino acids in the interstellar medium. To date, both its E and Z isomers have only been detected toward the Sgr B2(N) molecular cloud. The pronounced non-local thermodynamic equilibrium (non-LTE) effects predicted for this molecule require accurate collisional rate coefficients for reliable astrophysical modeling and future astronomical searches. Aims. We aim to provide the first collisional datasets for both ethanimine isomers with the main cold molecular clouds collision partners, He and para-H2, in order to support non-LTE radiative-transfer modeling. Methods. State-to-state rate coefficients for collisions with He were computed by integration over mixed close-coupling (CC) and coupled-states (CS) scattering cross sections at different energy ranges. In addition, comparisons with mixed quantum-classical theory (MQCT) calculations performed for both He and para-H2 collisions enabled the derivation of transition-specific scaling factors, which were applied to predict collisional rate coefficients for para-H2. Results. We present the first state-to-state collisional datasets for both E- and Z-ethanimine in collision with He and para-H2, including all rotational transitions involving levels below 50 cm-1 and over the 5-100 K temperature range. Conclusions. The datasets reported here provide the first collisional information suitable for non-LTE modeling of ethanimine in cold interstellar environments. They represent a key step toward more reliable abundance determinations and may facilitate future astronomical detections of both ethanimine isomers beyond Sgr B2(N).

astro-ph.GA↗

arXiv2026

Collisional energy transfer in ethanimine + He system

The ethanimine molecule, CH3CHNH, is one of the prebiotic molecules detected by astronomers in chemically-rich molecular clouds in the Galactic Center. The observations indicate a non-equilibrium distribution of rotational state populations in both the E- and Z-isomers of ethanimine, resulting from the competition between radiative processes and collisions with background gases such as He and H2. Accurate interpretation of these observations requires the use of radiative transfer models with collisional state-to-state transition processes included. Here, in order to compute cross sections for state-to-state transitions in both ethanimine isomers, accurate potential energy surfaces for their interaction with a He atom were constructed and three complementary methods for inelastic scattering were utilized: full-quantum coupled-channel and coupled-states methods, and the mixed quantum/classical theory. Strong propensities of transitions toward $Δj = 0$ and either $Δk_a = 0$ (with $Δk_c = \pm 1$) or $Δk_c = 0$ (with $Δk_a = \pm 1$) are reported and the origin of this effect is identified. Small but non-negligible differences between energy transfer in the two isomers, on the order of 10%, were found. The utility of the mixed quantum/classical approach to collisional energy transfer at higher collision energies is discussed.

physics.chem-ph↗

arXiv2025

Collisional excitation of HCN by CO to refine the modeling of cometary comae

We present the first dataset of collisional (de)-excitation rate coefficients of HCN induced by CO, one of the main perturbing gases in cometary atmospheres. The dataset spans the temperature range of 5-50 K. It includes both state-to-state rate coefficients involving the lowest ten and nine rotational levels of HCN and CO, respectively, and the so-called "thermalized" rate coefficients over the rotational population of CO at each kinetic temperature. The derivation of these coefficients exploited the good performance of the statistical adiabatic channel model (SACM) on top of an accurate interaction potential computed at the CCSD(T)-F12b/CBS level of theory. The reliability of the SACM approach was validated by comparison with full quantum calculations restricted at the lowest total angular momentum of the system. These results provide essential input to accurately model the distribution among the rotational energy levels and the abundance of HCN in cometary atmospheres, accounting for deviations from local thermodynamic equilibrium that typically occurs in such environments.

astro-ph.EP↗

arXiv2023

Ab initio quantum scattering calculations and a new potential energy surface for the HCl($X^1Σ^+$)-O$_{2}$($X^3Σ^-_g$) system: collision-induced line-shape parameters for O$_{2}$-perturbed R(0) 0-0 line in H$^{35}$Cl

The remote sensing of abundance and properties of HCl -- the main atmospheric reservoir of Cl atoms which directly participate in ozone depletion -- are important for monitoring the partitioning of chlorine between "ozone-depleting" and "reservoir" species. Such remote studies require knowledge of the shapes of molecular resonances of HCl, which are perturbed by collisions with the molecules of the surrounding air. In this work, we report the first fully quantum calculations of collisional perturbations of the shape of a pure rotational line in H$^{35}$Cl perturbed by an air-relevant molecule (as the first model system we choose the R(0) line in HCl perturbed by O$_2$). The calculations are performed on our new highly-accurate HCl($X^1Σ^+$)-O$_2$($X^3Σ^-_g$) potential energy surface. In addition to pressure broadening and shift, we determine also their speed dependencies and the complex Dicke parameter. This gives important input to the community discussion on the physical meaning of the complex Dicke parameter and its relevance for atmospheric spectra (previously, the complex Dicke parameter for such systems was mainly determined from phenomenological fits to experimental spectra and the physical meaning of its value in that context is questionable). We also calculate the temperature dependence of the line-shape parameters and obtain agreement with the available experimental data. We estimate the total combined uncertainties of our calculations at 2% relative RMSE residuals in the simulated line shape at 296~K. This result constitutes an important step towards computational population of spectroscopic databases with accurate ab initio line-shape parameters for molecular systems of terrestrial atmospheric importance.

physics.chem-ph↗

arXiv2020

CF$^+$ excitation in the interstellar medium

The detection of CF$^+$ in interstellar clouds potentially allows astronomers to infer the elemental fluorine abundance and the ionization fraction in ultraviolet-illuminated molecular gas. Because local thermodynamic equilibrium (LTE) conditions are hardly fulfilled in the interstellar medium (ISM), the accurate determination of the CF$^+$ abundance requires one to model its non-LTE excitation via both radiative and collisional processes. Here, we report quantum calculations of rate coefficients for the rotational excitation of CF$^+$ in collisions with para- and ortho-H2 (for temperatures up to 150 K). As an application, we present non-LTE excitation models that reveal population inversion in physical conditions typical of ISM photodissociation regions (PDRs). We successfully applied these models to fit the CF$^+$ emission lines previously observed toward the Orion Bar and Horsehead PDRs. The radiative transfer models achieved with these new rate coefficients allow the use of CF$^+$ as a powerful probe to study molecular clouds exposed to strong stellar radiation fields.

astro-ph.GA↗