Atomic and Molecular Clusters
This article presents a detailed study of the photodissociation probability of D_{2}^{+} for a wide range of photon energy. One dimensional numerical calculations have been performed to provide the best possible physical quantities that…
Since the current transportation sector is the largest consumer of oil, and subsequently responsible for major air pollutants, it is inevitable to use alternative renewable sources of energies for vehicular applications. The hydrogen energy…
We have performed systematic large-scale all-electron correlated calculations on boron Bn, aluminum Aln and magnesium Mgn clusters (n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were…
Hyperfine structure of the ground $2^{2}S-$states of the three-electron atoms and ions is investigated. By using our recent numerical values for the doublet electron density at the atomic nucleus we determine the hyperfine structure of the…
In molecular dynamics (MD) simulation, force field determines the capability of an individual model in capturing physical and chemistry properties. The method for generating proper parameters of the force field form is the key component for…
The dynamics of ultrafast energy transfer to water clusters and to bulk water by a highly intense, sub-cycle THz pulse of duration $\approx$~150~fs is investigated in the context of force-field molecular dynamics simulations. We focus our…
Light-induced conical intersections (LICIs) can be formed both by standing or by running laser waves. The position of a LICI is determined by the laser frequency while the laser intensity controls the strength of the nonadiabatic coupling.…
Results of accurate computations of bound states in three- and four-electron atomic systems are discussed. Bound state properties of the four-electron lithium ion Li$^{-}$ in its ground $2^{2}S-$state are determined from the results of…
Rotationally resolved infrared spectra are reported for the X-HCN (X = Cl, Br, I) binary complexes solvated in helium nanodroplets. These results are directly compared with that obtained previously for the corresponding X-HF complexes [J.…
We have performed full-relativistic density functional theory calculations to study the geometry and binding energy of different isomers of free platinum clusters Pt$_{n}$ ($n=4-6$) within the spin multiplicities from singlet to nonet. The…
We have demonstrated that the polarization of the fullerene shell considerably alters the polarization potential of an atom, stuffed inside a fullerene. This essentially affects the electron elastic scattering phases as well as…
The effective transparency of rare-gas clusters, post-interaction with an extreme ultraviolet (XUV) pump pulse, is predicted by using an atomistic hybrid quantum-classical molecular dynamics model. We find there is an intensity range for…
Bound and resonance states of the dipole-bound anion of hydrogen cyanide HCN$^-$ are studied using a non-adiabatic pseudopotential method and the Berggren expansion technique involving bound states, decaying resonant states, and…
Bound states of dipole-bound negative anions are studied by using a non-adiabatic pseudopotential method and the Berggren expansion involving bound states, decaying resonant states, and non-resonant scattering continuum. The method is…
Recent experiments on isolated Co clusters have shown huge orbital magnetic moments in comparison with their bulk and surface counterparts. These clusters hence provide the unique possibility to study the evolution of the orbital magnetic…
Here we follow, both experimentally and theoretically, the development of magnetism in Tb clusters from the atomic limit, adding one atom at a time. The exchange interaction is, surprisingly, observed to drastically increase compared to…
The rare-earths are known to have intriguing changes of the valence, depending on chemical surrounding or geometry. Here we make predictions from theory that combines density functional theory with atomic multiplet-theory, on the transition…
We re-examine the series of resonances found earlier in atomic three-body systems by solving the Faddeev-Merkuriev integral equations. These resonances are rather broad and line-up at each threshold with gradually increasing gaps, the same…
The ground state energy of hydrogen molecular ion H2+ confined by a hard prolate spheroidal cavity is calculated. The case in which the nuclear positions are clamped at the foci is considered. Our calculations are based on using the…
The effects of interactions between He- and clusters of fullerenes in helium nanodroplets are described. Electron transfer from $He^{-}$ to $(C_{60})_n$ and $(C_{70})_n$ clusters results in the formation of the corresponding fullerene…