相关论文: Investigation of the Carbon Monoxide Dication Life…

We present the results of classical molecular dynamics simulations of collision-induced fusion and fragmentation of C$_{60}$ fullerenes, performed by means of the MBN Explorer software package. The simulations provide information on…

The photodissociation of the HD+ molecular ion in intense short- pulsed linearly polarized laser fields is studied using a time- dependent wave-packet approach where molecular rotation is fully included. We show that applying a coherent…

We investigate the phase separation mechanism of bosonic binary mixtures in spatially-fragmented traps, evidencing the emergence of phases featuring a different degree of mixing. The analysis is initially carried out by means of a…

Whereas collisions between atoms and molecules are largely understood, collisions between two molecules have proven much harder to study. In both experiment and theory, our ability to determine quantum state-resolved bimolecular cross…

Rearrangement mechanisms of the water dimer and the cage form of the water hexamer are examined theoretically with particular reference to tunneling splittings and spectroscopy. The three lowest barrier rearrangements of the water dimer are…

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…

Carbon monoxide (CO) is the most abundant molecule after molecular hydrogen and is important for the chemistry in circumstellar envelopes around evolved stars. When modelling the strength and shape of molecular lines, the size of the CO…

Molecular collisions can be studied at very low relative kinetic energies, in the milliKelvin range, by merging codirectional beams with much higher translational energies, extending even to the kiloKelvin range, provided that the beam…

Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…

We investigate the effect of fragmentation on the homogeneous free cooling of inelastic hard spheres, using Boltzmann kinetic theory and Direct Monte Carlo simulations. We analyze in detail a model where dissipative collisions may…

We perform a systematic investigation of the electronic properties of the $^2\Sigma^+$ ground state of Li-alkaline-earth dimers. These molecules are proposed as possible candidates for quantum simulation of lattice-spin models. We apply…

We develop a diagrammatic approach for solving few-body problems in heteronuclear fermionic mixtures near a narrow interspecies Feshbach resonance. We calculate s-, p-, and d-wave phaseshifts for the scattering of an atom by a weakly-bound…

The solvation of carbon monoxide (CO) in liquid water is important for understanding its toxicological effects and biochemical roles. In this paper, we use ab initio molecular dynamics (AIMD) and CCSD(T)-F12 calculations to assess the…

Classical molecular dynamics (MD) simulations and quantum chemical density functional theory (DFT) calculations have been employed in the present study to investigate the solvation of lithium cations in pure organic carbonate solvents…

Over the past fifteen years, surveys mainly at millimeter wavelengths have led to the discovery of $\sim$20 gas-bearing debris disks, most of them surrounding young intermediate-mass stars. Exploring the properties and origin of this gas…

Most chemical reactions are cascade reactions in which a series of transient intermediates appear and disappear stochastically over an extended period. The mechanisms of such reactions are challenging to study, even in ultrafast pump-probe…

Branching ratios for fragmentation channels of important meta- and unstable species are essential for a molecular-level characterization of atmospheric chemistry. Here, the molecular product channels for the decomposition dynamics of the…

Arguments are presented that the reaction products of central high energy nuclear collisions up to collider energies can rigorously be interpreted in terms of a continuous decoupling mechanism based on continuous equations of motion. The…

We discuss the influence of periodic orbits on the dissociation of a model diatomic molecule driven by a strong bichromatic laser fields. Through the stability of periodic orbits we analyze the dissociation probability when parameters like…

Intrinsic localized modes or discrete breathers are investigated by molecular dynamics simulations in free-standing graphene. Discrete breathers are generated either through thermal quenching of the graphene lattice or by proper…