Related papers: End-to-End Photodissociation Dynamics of Energized…
Branching ratios for fragmentation channels of important meta- and unstable species are essential for a molecular-level characterization of atmospheric chemistry. Here, the molecular product channels for the decomposition dynamics of the…
The decomposition and chemical dynamics for vibrationally excited syn-CH$_3$CHOO is followed based on statistically significant numbers of molecular dynamics simulations. Using a neural network-based reactive potential energy surface,…
The reaction dynamics of H$_2$COO to form linear HCOOH and dioxirane as first steps for OH-elimination is quantitatively investigated. Using a machine learned potential energy surface at the CASPT2/aug-cc-pVTZ level of theory vibrational…
The full reaction pathway between the syn-CH$_3$CHOO Criegee Intermediate via vinyl hydroxyperoxide to OH+CH$_2$COH is followed for vibrationally excited and thermally prepared reactants. The rates from vibrational excitation are consistent…
The dynamics and spectroscopy of the small (H$_2$COO) and large (CH$_3$CHOO) Criegee intermediates (CIs) in the gas phase, inside/on water droplets, on amorphous solid water (ASW) and in bulk water are investigated using validated energy…
The region 1273-1290 cm$^{-1}$ of the $\nu$4 fundamental of the simplest Criegee intermediate, CH$_2$OO, has been measured using a quantum cascade laser transient absorption spectrometer, which offers greater sensitivity and spectral…
Photoreduction of CO$_2$ is an important alternative approach aimed to reduce the CO$_2$ atmospheric content which is responsible of the global warming. The development of an efficient photocatalyst can strongly improve the efficiency and…
This work describes the decay mechanism of photoexcited thiourea, both in gas phase and in solution, from the information inferred from the topography of the excited and ground state potential energy surfaces and mixed singlet/triplet…
Collisions between hot hydrogen atoms and CO$_2$ play a central role in energy transfer and atmospheric escape in CO$_2$-rich planetary atmospheres. We present quantum mechanical $j_z$-conserving coupled-states calculations of…
CO2 ice is one of the most abundant components in ice-coated interstellar ices besides H2O and CO, but the most favorable path to CO2 ice is still unclear. Molecular dynamics calculations on the ultraviolet photodissociation of different…
Motivated by recent observations with Herschel/PACS, and the availability of new rate coefficients for the collisional excitation of CO (Yang et al. 2010), the excitation of warm astrophysical CO is revisited with the use of numerical and…
The latest molecular data - potential energy curves and Rydberg$/$valence interactions - characterizing the super-excited electronic states of CO are reviewed, in order to provide inputs for the study of their fragmentation dynamics.…
In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…
Experimental measurements and theoretical calculations of state-to-state rate coefficients for rotational energy transfer of CO in collision with H$_2$ are reported at the very low temperatures prevailing in dense interstellar clouds (5 -…
Electron-impact cross sections for the dissociation process of vibrationally excited He2+ molecular ion, as a function of the incident electron energy are calculated for the dissociative transition X2\Sigma+u \to A2\Sigma+g by using the…
This work constructs a rovibrational state-to-state model for the $\text{O}_2$+$\text{O}_2$ system leveraging high-fidelity potential energy surfaces and quasi-classical trajectory calculations. The model is used to investigate internal…
A close coupling quantum-mechanical calculation is performed for rotational energy transfer in a HD+HD collision at very low energy, down to the ultracold temperatures: $T \sim 10^{-8}$ K. A global six-dimensional H$_2$-H$_2$ potential…
Full-dimensional quantum scattering calculations are reported for ro-vibrational transitions in HD+HD collisions using a highly accurate interaction potential for the H$_2$-H$_2$ system. Several near-resonant ro-vibrational transitions are…
Cross sections and thermal rate coefficients are computed for electron-impact dissociative recombination and vibrational excitation/de-excitation of the N$^+_2$ molecular ion in its lowest six vibrational levels, for collision…
Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory that also accounts for van der Waals interactions, we study the oxidation of gas phase CO on MoSe$_2$ with a Se vacancy and oxygen coverage of…