Related papers: Beyond universality: parametrizing ultracold compl…
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 temperature dependence of the rate of the reaction CH_4+H \to CH_3+H_2 is studied using classical collision theory with a temperature-dependent effective potential derived from a path integral analysis. Analytical expressions are…
Based on a chain of BBGKI equations with a modified boundary condition that takes into account multiparticle correlations, kinetic equations in the approximate "pairs" collisions and in the polarization approximation, taking into account…
We analyze statistical probability distributions of intensities collected by diffraction techniques like Low-Energy Electron Diffraction. A simple theoretical model based in hard-sphere potentials and LEED formalism is investigated for…
Quantum scattering calculations for strongly interacting molecular systems are computationally demanding due to the large number of molecular states coupled by the anisotropy of atom - molecule interactions. We demonstrate that thermal rate…
We presents a fully quantal version of the Langevin model for the total rate of exoergic ion-molecule reactions or inelastic processes. The model, which is derived from a rigorous multichannel quantum-defect formulation of bimolecular…
We consider a free quantum particle in one dimension whose mass profile exhibits jump discontinuities. The corresponding Hamiltonian is a self-adjoint realisation of the kinetic-energy operator, with the specific realisation determined by…
Calculations have been carried out for the vibrational quenching of excited H$_2$ molecules which collide with Li$^+$ ions at ultralow energies. The dynamics has been treated exactly using the well known quantum coupled-channel expansions…
We address the problem of estimating unknown model parameters and state variables in stochastic reaction processes when only sparse and noisy measurements are available. Using an asymptotic system size expansion for the backward equation we…
The analysis of high-energy particle collisions is an excellent testbed for the non-extensive statistical approach. In these reactions we are far from the thermodynamical limit. In small colliding systems, such as electron-positron or…
The results of accurate quantum reactive scattering calculations for the D + HD($v=4$, $j=0$) $\to$ D + HD($v'$, $j'$), D + HD($v=4$, $j=0$) $\to$ H + D$_2$($v'$, $j'$) and H + D$_2$($v=4$, $j=0$) $\to$ D + HD($v'$,$j'$) reactions are…
We consider a reaction-diffusion system which may serve as a model for a ferment catalytic reaction in chemistry. The model consists of a system of reaction diffusion equations with unbounded time dependent coefficients and different…
Reaction-diffusion processes are the foundational model for a diverse range of complex systems, ranging from biochemical reactions to social agent-based phenomena. The underlying dynamics of these systems occur at the individual…
We present a new algorithm for the statistical model checking of Markov chains with respect to unbounded temporal properties, such as reachability and full linear temporal logic. The main idea is that we monitor each simulation run on the…
Temperature dependence of the thermal rate constants and kinetic isotope effects (KIE) of the CN + C2H6 gas-phase hydrogen abstraction reaction was theoretically determined within the 25-1000 K temperature range, i.e., from ultra-low to…
We combine the finite size scaling method with the meshfree spectral method to calculate quantum critical parameters for a given Hamiltonian. The basic idea is to expand the exact wave function in a finite exponential basis set and…
We consider two ultracold particles confined in spherically symmetric harmonic trap and interacting via isotropic potential with absorbing boundary conditions at short range that models reactive scattering. First, we apply the contact…
The one-dimensional quantum Heisenberg model with random $\pm J$ bonds is studied for $S=\frac{1}{2}$ and $S=1$. The specific heat and the zero-field susceptibility are calculated by using high-temperature series expansions and quantum…
Studying chemical reactions, particularly in the gas phase, relies heavily on computing scattering matrix elements. These elements are essential for characterizing molecular reactions and accurately determining reaction probabilities.…
The nonequilibrium thermodynamics of interacting quantum many-body systems is investigated within the framework of thermal time-dependent density functional theory using a generalized linear-response formulation for the full quantum work…