Related papers: High-Energy Reaction Dynamics of N$_{3}$
Microscopic calculations of four-body collisions become very challenging in the energy regime above the threshold for four free particles. The neutron-${}^3$He scattering is an example of such process with elastic, rearrangement, and…
The interaction potential energy surface (PES) of He-H2 is of great importance for quantum chemistry, as the simplest test case for interactions between a molecule and a closed-shell atom. It is also required for a detailed understanding of…
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 the potential energy surfaces and activation energies for reactions between methyl halide molecules CH$_{3}X$ ($X$ = F, Cl, Br, I) and alkali-metal atoms $A$ ($A$ = Li, Na, K, Rb) using high-level {\it ab initio}…
The $\eta$ meson can be bound to atomic nuclei. Experimental search is discussed in the form of final state interaction for the reactions $dp\to{^3\text{He}}\eta$ and $dd\to{^4\text{He}}\eta$. For the latter case tensor polarized deuterons…
Atom-dimer exchange and dissociation reaction rates are predicted for different combinations of two $^4$He atoms and one of the alkaline species among $^{6}$Li, $^{7}$Li and $^{23}$Na, by using three-body scattering formalism with…
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…
Full quantum dynamics calculations have been carried out for the ionic reaction 4He2+ + 3He and state-to-state reactive probabilities have been obtained using both a time-dependent (TD) and a time-independent (TI) approach. An accurate…
The Regge features of elastic $K^\pm N\to K^\pm N$, and charge exchange $K^-p\to\bar{K}^0n$ and $K^+n\to K^0p$ reactions are described by using a combined analysis of all these channels at high momenta. Based on the meson exchanges in the…
The Diep and Johnson (DJ) H$_2$-H$_2$ potential energy surface (PES) obtained from the first principles [P. Diep, K. Johnson, J. Chem. Phys. 113, 3480 (2000); 114, 222 (2000)], has been adjusted through appropriate rotation of the…
Time-dependent wave packet calculations for the reaction H+HCl and its isotopic reactions are carried out on the potential energy surface (PES) of Bian and Werner (BW2) [Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220]. Reaction…
Two isotopic chemical reactions, $\mathrm{Ne}^*$ + NH$_3$, and $\mathrm{Ne}^*$ + ND$_3$, have been studied at low collision energies by means of a merged beams technique. Partial cross sections have been recorded for the two reactive…
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…
Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH$^+$ interacting with He atoms. We further use them to investigate the quantum…
The nuclear response functions for high energy electron scattering were calculated in the wide region of excitation energy. The three typical regions were studied: the quasi-elastic region, the $\Delta$-excitation region and the…
The ultrarelativistic collisions of heavy ions provide rich spectrum of possibilities to discuss the response of the nucleus to photons. Newly published neutron and proton multiplicities measured in the ALICE experiment in ultraperipheral…
We employ an accurate, ab initio potential energy surface (PES) which describes the electronic interaction energy between the molecular anion OH$^-$ ($^1\Sigma^+$) and the neutral rubidium atom Rb ($^2S$), to evaluate the elastic and…
The cross sections of the $^3$He($\alpha$,$\alpha$)$^3$He and $^3$He($\alpha$,$\gamma$)$^7$Be reactions are studied at low energies using a simple two-body model in combination with a double-folding potential. At very low energies the…
Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, the…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…