相关论文: Theoretical Study of Quantum Scattering Processes …

The change of the vibrational energy within a molecule after collisions with another molecule plays an essential role in the evolution of molecular internal energy distributions, which is also the limiting process in the relaxation of the…

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…

Hybrid atom-ion systems are a rich and powerful platform for studying chemical reactions, as they feature both excellent control over the electronic state preparation and readout as well as a versatile tunability over the scattering energy,…

This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…

Rotational transitions in molecular hydrogen collisions are computed. The two most recently developed potential energy surfaces for the H2-H2 system are used from the following works: 1) A.I. Boothroyd, P.G. Martin, W.J. Keogh, M.J.…

{\it Ab initio} quantum-mechanical calculations of the differential and integrated cross sections of the elastic scattering, Stark transitions, and Coulomb de-excitation at collisions of excited $\mu^- p$ and $\mu^- d$ atoms with hydrogen…

With increasing energy the diamagnetic hydrogen atom undergoes a transition from regular to chaotic classical dynamics, and the closed orbits pass through various cascades of bifurcations. Closed orbit theory allows for the semiclassical…

Theoretical rotational quenching cross sections and rate coefficients of ortho- and para-H$_2$O due to collisions with He atoms are presented. The complete angular momentum close-coupling approach as well as the coupled-states approximation…

Processes that break molecular bonds are typically observed with molecules occupying a mixture of quantum states and successfully described with quasiclassical models, while a few studies have explored the distinctly quantum mechanical…

In this work we investigate 1+2 reactions within the framework of the hyperspherical adiabatic expansion method. To this aim two integral relations, derived from the Kohn variational principle, are used. A detailed derivation of these…

The article is devoted to numerical studies of atomic (metal) hydrogen with Path Integral Monte Carlo (PIMC) technique. The research is focused on the range of temperatures and densities where quantum statistics effects are crucial for…

Investigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to corrosion. In this work, we present a…

The Large Hadron Collider (LHC) aims to inject oxygen (${}^{16}O$) ions in the next run into its experiments. This include the anticipated one-day physics run focusing on $OO$ collisions at center-of-mass energy \sqrt{s_{\mathrm{NN}} = 7…

This paper presents the inversion symmetry breaking observed in ion-pair formation from molecular hydrogen on electron impact. We explain these observations using quantum interference of two dissociation paths coherently accessed by…

Neutron Compton Scattering measurements presented here of the momentum distribution of hydrogen in $KH_2PO_4$ (KDP) just above and well below the ferroelectric transition temperature show clearly that the proton is coherent over both sites…

We give the conversion equations which lead from experimental values of the $3p \to 1s$ transition energy in pionic hydrogen and the total width of the $1s$ level to values of the s-wave threshold scattering parameters for the processes…

Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…

We investigate the charge transfer mechanism in the collisions of helium ions on nitric oxide using a molecular description framework with consideration of the orientation of the projectile toward the target. The anisotropy of the collision…

The ground-state properties of spin polarized hydrogen H$\downarrow$ are obtained by means of diffusion Monte Carlo calculations. Using the most accurate to date ab initio H$\downarrow$-H$\downarrow$ interatomic potential we have studied…

We report quantum-mechanical close-coupling calculations for rotational state resolved cross sections for p-H2+HD collisions. The low temperature limit of p-H2+HD is investigated, which is of significant astrophysical interest in regard to…