Related papers: Close-Coupling Time-Dependent Quantum Dynamics Stu…
Full-dimensional reactive potential energy surfaces (PESs) for the OCS$^+$ cation are constructed to describe S$^+$ loss in the electronic ground state and seven low-lying electronically excited states. High-level \textit{ab initio}…
Rate coefficient for state-to-state rotational transitions in H+ collision with CS has been obtained using accurate quantum dynamical close-coupling calculations to interpret microwave astronomical observations. Accurate three dimensional…
We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations. The method is designed to correct for…
We investigate heavy-ion multinucleon transfer reactions using the coupled-channels formalism. We first use the semi-classical approximation and show that a direct coupling between the entrance and the pair transfer channels improves a fit…
Quantum chemistry provides accurate and reliable methods to investigate reaction pathways of reactive molecular systems relevant to the interstellar medium. However, the exhaustive exploration of a reactive network is often a daunting task,…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
We have computed the cross sections of the mutual neutralization reaction between I$^{+}$ and I$^{-}$ for a collision energy varying from 0.001 eV to 50 eV. These cross sections were obtained using the adiabatic potential energy curves of…
Reactive cross-sections for the collision of open shell S(^1D) atoms with ortho- and para-hydrogen, in the kinetic energy range 1-120 K, have been calculated using the hyperspherical quantum reactive scattering method developed by Launay et…
The understanding of the fusion probability is of particular importance to reveal the mechanism of producing superheavy elements. We present a microscopic study of the compound nucleus formation by combining time-dependent density…
The reaction dynamics of O(3P) + O2(3Sigma_g-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface represented as a reproducing kernel. For the atom exchange…
We report on a many-electron wavefunction theory study for the reaction energetics of hydrogen dissociation on the Si(100) surface. We demonstrate that quantum chemical wavefunction based methods using periodic boundary conditions can…
In light of its ubiquitous presence in the interstellar gas, the chemistry and reactivity of the HCO+ ion requires special attention. The availability of up-to-date collisional data between this ion and the most abundant perturbing species…
We develop a dynamical coupled-channels model of K^- p reactions, aiming at extracting the parameters associated with hyperon resonances and providing the elementary antikaon-nucleon scattering amplitudes that can be used for investigating…
New quantum scattering calculations for rotational deexcitation transitions of CO induced by H collisions using two CO-H potential energy surfaces (PESs) from Shepler et al. (2007) are reported. State-to-state rate coefficients are computed…
We use the time-independent quantum-mechanical formulation of reactive collisions in order to investigate the state-to-state $\mathrm{H}^+ + \mathrm{HD} \to \mathrm{D}^+ + \mathrm{H}_2$ chemical reaction. We compute cross sections for…
The elastic and alpha-production channels for the 6He+208Pb reaction are investigated at energies around the Coulomb barrier (E_{lab}=14, 16, 18, 22, and 27 MeV). The effect of the two-neutron transfer channels on the elastic scattering has…
Linear surprisal analysis is applied to state-to-state experimental results for the H-atom abstraction reaction, H + HI -> H2 + I. Contrary to previously reported results that indicated that the products from this reaction were not well fit…
We report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H$_2$. The full-dimensional interaction potential surface was computed using the explicitly…
Recently, the LHCb Collaboration reported pronounced structures in the invariant mass spectrum of $J/\psi$-pairs produced in proton-proton collisions at the Large Hadron Collider. In this Letter, we argue that the data can be very well…
We apply a 3+1D viscous hydrodynamic + cascade model to the heavy ion collision reactions with $\sqrt{s_{NN}}=6.3\dots39$ GeV. To accommodate the model for a given collision energy range, the initial conditions for hydrodynamic phase are…