Atomic and Molecular Clusters
The dynamics of the resonant Auger (RA) process of the core-excited C$^\ast$O(1s$^{-1}\pi^\ast,v_r=0$) molecule in an intense X-ray laser field is studied theoretically. The theoretical approach includes the analogue of the conical…
We present a theoretical model for Bragg scattering from a Bose-Einstein condensate (BEC) in the vicinity of a magnetic Feshbach resonance, using a two c-field formalism, one c-field for the atom and the other for a molecule formed of two…
We formulate the basic theoretical methods for Bose-Einstein Condensation of atoms close to a Feshbach resonance, in which the tunable scattering length of the atoms is described using a system of coupled atom and molecule fields. These…
We present a model of a coupled bosonic atom-molecule system, using the recently developed c-field methods as the basis in our formalism. We derive expressions for the s-wave scattering length and binding energy within this formalism, and…
We report on the structures of aluminum hydrides derived from a tetrahedral aluminum Al4 cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these…
Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy"…
We investigate the influence of a laser field, which is near-resonant to the atomic sodium 3$^2$P$_{1/2}$ $\to$ 3$^2$D$_{3/2}$ transition, on the last bound levels of the A$^1\Sigma^+_u$ state in Na$_2$. In a molecular beam experiment level…
The specific role played by small gold nanoparticles supported on the rutile TiO2(110) surface in the processes of adsorption and dissociation of H2 is discussed. It is demonstrated that the molecular and dissociative adsorption of H2 on…
Based on a combined quantum-classical treatment, a complete study of the strong field dynamics of H2+, i.e. including all nuclear and electronic DOF as well as dissociation and ionization, is presented. We find that the ro-vibrational…
By means of quantum-dynamical and classical trajectory calculations of H2+ photodissociation in strong laser fields, it is shown that for certain combinations of pulse durations and intensities the rotational dynamics can lead to…
Supersonic-jet luminescence spectroscopy was applied to study vibronic transitions in icosahedral N2 and Ar-N2 clusters having from 100 to 400 particles per cluster. In the case of mixed Ar-N2 clusters, the w->X transitions were observed to…
For the first time in binary mixtures of solid rare gases exciton-impurity luminescence is observed from a xenon-argon system containing argon as impurity. An exciton-impurity emission band is registered for binary clusters with the…
Cathodoluminescence spectra of free xenon clusters produced by condensation of xenon-argon gas mixtures in supersonic jets expanding into vacuum were studied. By varying initial experimental parameters, including xenon concentration, we…
The physical model describing the influence of the electronic subsystem on the properties of one-dimensional chains of metal is presented. It is shown that depending on an interaction potential between atoms in one-dimensional system…
Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study…
A temperature-pressure phase diagram has been generated through the study of hydrogen adsorption on the (N_4 C_3 H)_6Li_6 cluster at the B3LYP/6-31G(d) level of theory. Possibility of hydrogen storage in an associated 3D functional material…
We investigate a system of two polarized molecules in a layered trap. The molecules reside in adjacent layers and interact purely via the dipole-dipole interaction. We determine the properties of the ground state of the system as a function…
We analyze particular two-photon processes as possible means to explore electronic quadrupole states in free small deformed atomic clusters. The analysis is done in the time-dependent local density approximation (TDLDA). It is shown that…
We propose a practicable method for describing linear dynamics of different finite Fermi systems. The method is based on a general self-consistent procedure for factorization of the two-body residual interaction. It is relevant for diverse…
Intense light with frequencies above typical atomic or molecular ionization potentials as provided by free-electron lasers couples many photons into extended targets such as clusters and biomolecules. This implies, in contrast to…