Related papers: Quantum dynamics of CO-H$_2$ in full dimensionalit…
We report new elastic and inelastic cross sections for O($^3P$)+CO$_2$ scattering at collision energies from 0.03 to 5 eV, of major importance to O escape from Mars, Venus, and CO$_2$-rich atmospheres. The cross sections were calculated…
We report the results of quantum scattering calculations for the O($^3$P)+H$_2$ reaction for a range of collision energies from 0.4 to 4.4 eV, important for astrophysical and atmospheric processes. The total and state-to-state reactive…
We have developed a new potential energy surface for spin-polarized K($^2$S) + K$_{2}(^3\Sigma^+_u)$ collisions and carried out quantum dynamical calculations of vibrational quenching at low and ultralow collision energies for both bosons…
In our recent work (J. Phys. Chem. Lett. 2023, 14, 7680), we utilized the exact quantum dynamics results as references and proposed a general machine learning method to obtain the optimal decoherence time formula for surface hopping…
We compute the radiative ro-vibrational emission spectrum of H2 involving quasibound states via a simple numerical method of resolution of the Schr\"odinger equation by introducing a modifed effective molecular potential. The comparison of…
Irradiation- and collision-induced fragmentation studies provide information about geometry, electronic properties and interactions between structural units of various molecular systems. Such knowledge brings insights into…
The hydrogen molecule has become a test ground for quantum electrodynamical calculations in molecules. Expanding beyond studies on stable hydrogenic species to the heavier radioactive tritium-bearing molecules, we report on a measurement of…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
Using state-of-the-art ab initio interaction-induced dipole and potential-energy surfaces for hydrogen-helium (H2-He) pairs, we compute the rototranslational collision-induced absorption coefficient at 40-400 K for frequencies covering…
A scattering resonance is one of the most striking quantum effects in low-temperature molecular collisions. Predicted decades ago theoretically, they have only been resolved experimentally for systems involving at most four atoms. Extension…
We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H_2/Pd(100) using an ab-initio potential energy surface. We focus on rotational effects in the steering mechanism,…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
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…
We report an implementation of the recursion method that addresses quantum many-body dynamics in the nonperturbative regime. The method essentially amounts to constructing a Lanczos basis in the space of operators and solving coupled…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of…
We present the first experimental determination of room-temperature N2 pressure broadening, speed dependent broadening, and pressure shift coefficients of the three lowest rotational lines of HCN. The experimental results served to assess…
One of the most important parameters in a collision is the 'miss distance' or impact parameter, which in quantum mechanics is described by quantized partial waves. Usually, the collision outcome is the result of unavoidable averaging over…
We have performed high-resolution inelastic neutron scattering studies on three samples of hydrogenated tetrahydrofuran-water clathrates, containing either H2 at different para/ortho concentrtion, or HD. By a refined analysis of the data,…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
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,…