Related papers: Close-Coupling Time-Dependent Quantum Dynamics Stu…
The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality…
A quantitative theoretical study of the dissociative recombination of SH$^+$ with electrons has been carried out. Multireference, configuration interaction calculations were used to determine accurate potential energy curves for SH$^+$ and…
We aim to obtain accurate rate coefficients for the collisional excitation of CH+ by He for high gas temperatures. The ab initio coupled-cluster [CCSD(T)] approximation was used to compute the interaction potential energy. Cross sections…
We examine the $^{12}$C+$^{12}$C elastic scattering over a wide energy range from 32.0 to 70.7 MeV in the laboratory system within the framework of the Optical model and the Coupled-Channels formalism. The $^{12}$C+$^{12}$C system has been…
Cross sections have been computed for rotational transitions of H2, induced by collisions with H atoms, using a recent H - H2 potential calculated by Mielke et al. [1]. These results are compared with those obtained with earlier potentials.…
The dynamical, long-wavelength longitudinal and transverse exchange-correlation potentials for a homogeneous electron gas are evaluated in a microscopic model based on an approximate decoupling of the equation of motion for the…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…
A theoretical rate constant for the associative detachment reaction Rb($^{2}S$)$+$OH$^{-}$($^{1}\Sigma^{+}$)$\rightarrow \,$ RbOH($^{1}\Sigma^{+}$)$+\,e^{-}$ of 4$\,\times$10$^{-10}$cm$^{3}$s$^{-1}$ at 300 K has been calculated. This result…
The non-adiabatic quantum dynamics of the H+H$_2^+$ $\rightarrow$ H$_2$+ H$^+$ charge transfer reactions, and some isotopic variants, is studied with an accurate wave packet method. A recently developed $3\times$3 diabatic potential model…
Elastic pi N scattering and the reaction pi+ p --> K+ Sigma+ are described simultaneously in a unitary coupled-channels approach which respects analyticity. SU(3) flavor symmetry is used to relate the t- and u-channel exchanges that drive…
Experiments in bulk water confirm the existence of two local arrangements of water molecules with different densities, but, because of inevitable freezing at low temperature $T$, can not ascertain whether the two arrangements separate in…
Direct dissociative recombination and resonant ion-pair formation reactions of $\mathrm{HeH^+}$ are theoretically studied using time-dependant wave-packets methods. The wave packets are propagated on potential energy curves that are in…
An improved Quantum Molecular Dynamics model is proposed. By using this model, the properties of ground state of nuclei from $^{6}$Li to $^{208}$Pb can be described very well with one set of parameters. The fusion reactions for…
We investigate the collision energy dependence of $\eta/s$ in a transport + viscous hydrodynamics hybrid model. A Bayesian analysis is performed on RHIC beam energy scan data for $Au+Au$ collisions at $\sqrt{s_{NN}}=19.6,39,$ and $62.4$…
Recent progress in the formulation of a fully dynamical local approximation to time-dependent Density Functional Theory appeals to the longitudinal and transverse components of the exchange and correlation kernel in the linear…
The cross-sections of proton-induced reactions on 184W at incident proton energy below 200MeV are calculated and analyzed including reaction cross-sections, elastic scattering angular distributions, energy spectra and double differential…
The latest molecular data - potential energy curves and Rydberg$/$valence interactions - characterizing the super-excited electronic states of CO are reviewed, in order to provide inputs for the study of their fragmentation dynamics.…
We investigate the entrance channel dynamics for the reactions $\mathrm{^{70}Zn}+\mathrm{^{208}Pb}$ and $\mathrm{^{48}Ca}+\mathrm{^{238}U}$ using the fully microscopic time-dependent Hartree-Fock (TDHF) theory coupled with a density…
The potential energy surface (PES) describing the interactions between $\mathrm{Li_{2}(^{1}\Sigma_{u}^{+})}$ and $\mathrm{^{4}He}$ and an extensive study of the energies and structures of a set of small clusters, $\mathrm{Li_{2}(He)_{n}}$,…