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We consider the classical dynamics of two particles moving in harmonic potential wells and interacting with the same external environment (HE), consisting of N non-interacting chaotic systems. The parameters are set so that when either…
The formation of the electron energy distribution function in nanosecond atmospheric nitrogen discharges is investigated by means of self-consistent solution of the chemical kinetics and the Boltzmann equation for free electrons. The…
The first goal of Vibration-Transit (V-T) theory was to construct a tractable approximate Hamiltonian from which the equilibrium thermodynamic properties of monatomic liquids can be calculated. The Hamiltonian for vibrations in an…
During detachment, a buffer of neutral atoms and molecules builds up between the target and the ionising plasma. Collisions between the plasma and the molecules play an important role in the detachment process. Studies of plasma-molecular…
Cross sections and thermal rate coefficients are computed for electron-impact dissociative recombination and vibrational excitation/de-excitation of the N$^+_2$ molecular ion in its lowest six vibrational levels, for collision…
Heating of trapped ion clouds by interactions with free electrons crossing the trapping potential was observed. A model describing such process was proposed and discussed. The presented approach predicts two effects: pushing and heating of…
Electron-impact vi->vf vibrational excitations cross sections, involving rovibrationally excited N_{2}(v_{i}, J) and NO(v_{i}, J) molecules (fixed J), are calculated for collisions occurring through the nitrogen resonant electronic state…
The radiative cooling of shocked gas with primordial chemical composition is an important process relevant to the formation of the first stars and structures, as well as taking place also in high velocity cloud collisions and supernovae…
The evolution equation for inhomogeneous and anisotropic temperature fluctuations inside a medium is derived within the ambit of Boltzmann Transport Equation. Also, taking some existing realistic inputs we have analyzed the Fourier space…
We develop a tractable interaction model for a polyatomic gas, whose kinetic equation combines a Vlasov-type mean field forcing due to an intermolecular potential, and a Boltzmann-type collision integral due to rotational interactions. We…
A polyatomic ideal gas with weak interaction between the translational and internal modes is considered. For the purpose of describing the behavior of such a gas, a Boltzmann equation is proposed in the form that the collision integral is a…
We study transfer of coherent nuclear oscillations between an excitation energy donor and an acceptor in a simple dimeric electronic system coupled to an unstructured thermodynamic bath and some pronounced vibrational intramolecular mode.…
The slowing down of molecular dynamics when approaching the glass transition generally proceeds much stronger than expected for thermally activated motions. This strange phenomenon can be formally ascribed to a temperature-dependent…
We extend the Exchange Fluctuation Theorem for energy exchange between thermal quantum systems beyond the assumption of molecular chaos, and describe the non-equilibrium exchange dynamics of correlated quantum states. The relation…
Statistical properties of Brownian motion that arise by analyzing, separately, trajectories over which the system energy increases (upside) or decreases (downside) with respect to a threshold energy level, are derived. This selective…
A series of Multichannel Quantum Defect Theory-based computations have been performed, in order to produce the cross sections of rotational transitions (excitations $N_{i}^{+}-2 \rightarrow$ $N_{i}^{+}$, de-excitations $N_{i}^{+}$…
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…
Nonequilibrium steady state of isothermal biochemical cycle kinetics has been extensively studied, but much less investigated under non-isothermal conditions. However, once the heat exchange between subsystems is rather slow, the isothermal…
The role of multimode vibrational dynamics in electron transport through single molecule junctions is investigated. The study is based on a generic model, which describes charge transport through a single molecule that is attached to metal…
Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, a quartic force field of isolated N-methylacetamide is constructed. Taking into account 24 vibrational degrees of freedom, the model is employed to perform…