Related papers: Vibrational angular momentum level densities of li…
The flow of granular material in a rotating cylinder was simulated by molecular dynamics in two dimensions using spherical as well as nonspherical grains. At very low but constant angular velocity we found that the flow varies irregularly…
Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…
We conducted isothermal MHD simulations with self-gravity to investigate the properties of dense cores in cluster-forming clumps. Two different setups were explored: a single rotating clump and colliding clumps. We focused on determining…
The rovibrational kinetic energy for an arbitrary number of rigid molecules is computed. The result has the same general form as the kinetic energy in the molecular rovibrational Hamiltonian, although certain quantities are augmented to…
A novel effect in a granular material under swirling motion of the container is presented. At low packing densities the material rotates in the same direction as the swirling motion of the container (rotation). At higher densities the…
In order to get insight into the connection between the vibrational dynamics and the atomic level Green-Kubo stress correlation function in liquids we consider this connection in a model crystal instead. Of course, vibrational dynamics in…
Experimental results are presented for a vertically shaken granular layer. In the range of accelerations explored, the layer develops a convective motion in the form of one or more rolls. The velocity of the grains near the wall has been…
We investigate the dynamics of binary mixtures of inelastic particles through event-driven molecular dynamics simulations, focusing on velocity autocorrelation functions (VACFs). The study examines two distinct particle types under varying…
Circularly-polarized (CP) vibrations are the nuclear-motion analog of CP light, emerging in molecules with non-Abelian point-group symmetry that support orthogonal and degenerate vibrational normal modes. Here, we explore the optical…
Atmospheric carbon dioxide concentrations are being closely monitored by remote sensing experiments which rely on knowing line intensities with an uncertainty of 0.5% or better. We report a theoretical study providing rotation-vibration…
Densities and transition densities are computed in an equilateral triangular alpha-cluster model for $^{12}$C, in which each $\alpha$ particle is taken as a gaussian density distribution. The ground-state, the symmetric vibration (Hoyle…
Widespread interest in weakly bound molecular clusters of medium size (5-50 molecules) is motivated by their complicated energy landscapes, which lead to hundreds or thousands of distinct isomers. But most studies are theoretical in nature,…
Peculiarities of the intermolecular rovibrational quantum dynamics of the methane-argon complex are studied using a new, ab initio potential energy surface [Y. N. Kalugina, S. E. Lokshtanov, V. N. Cherepanov, and A. A. Vigasin, J. Chem.…
We report experimental results on the behavior of an ensemble of inelastically colliding particles, excited by a vibrated piston in a vertical cylinder. When the particle number is increased, we observe a transition from a regime where the…
We show that in non-collinear magnetic molecules, non-adiabatic (dynamical) effects due to the electron-vibron coupling are time-reversal symmetry breaking interactions for the vibrational field. As in these systems the electronic…
Molecules with C_N or C_Nh symmetry can absorb quanta of optical angular momentum to generate twisted excitons with well-defined quasi-angular momenta of their own. Angular momentum is conserved in such interactions at the level of a…
We give an explicit and general description of the energy, linear momentum, angular momentum and boost momentum of a molecule to order $1/c^2$, where it necessary to take account of kinetic contributions made by the electrons and nuclei as…
Following excitation by a strong ultra-short laser pulse, molecules develop coordinated rotational motion, exhibiting transient alignment along the direction of the laser electric field, followed by periodic full and fractional revivals…
We present a practical method to compute the vibrational resonant Raman spectra in solids with delocalized excitations. We apply this approach to the study of tetrahedrous amorphous carbon. We determine the vibrational eigenmodes and…
The vibrational density of states (VDOS) of nanoclusters and nanocrystalline materials are derived from molecular-dynamics simulations using empirical tight-binding potentials. The results show that the VDOS inside nanoclusters can be…