原子与分子团簇
Rotationally resolved infrared spectra are reported for halogen atom - HF free radical complexes formed in helium nanodroplets. An effusive pyrolysis source is used to dope helium droplets with Cl, Br and I atoms, formed by thermal…
The process of capture of a molecular enesemble into rotational resonance in the optical centrifuge is investigated. The adiabaticity and phase space incompressibility are used to find the resonant capture probability in terms of two…
We observe energy-dependent angle-resolved diffraction patterns in protons from strong-field dissociation of the molecular hydrogen ion H$_2^+$. The interference is a characteristic of dissociation around a laser-induced conical…
The structure and the medium effects exerted on the spectral characteristics of the carbonyl group stretching vibrations in some structural fragments of poly-3-hydroxybutyrate have been analyzed. Calculations of the equilibrium…
In the presence of linearly varying frequency chirped laser pulses the photodissociation dynamics of D$_2^+$ is studied theoretically after ionization of D$_{2}$ . As a completion of our recent work (J. Chem. Phys. 143, 014305 (2015)) a…
Considering C$_{60}$ as a model system for describing field emission from the extremity of a carbon nanotip, we explore electron emission from this fullerene excited by an intense, near-infrared, few-cycle laser pulse…
Angle-resolved photoelectron spectroscopy of the unpaired electron in sodium-doped water, methanol, ammonia, and dimethyl ether clusters is presented. The experimental observations and the complementary calculations are consistent with…
FTIR spectra of monohydric alcohols 1-nonanol (C9H19OH) and 1-decanol (C10H21OH) were registered in the spectral region from 500 cm-1 to 4000 cm-1 at temperatures from -50 to + 25 {\deg}C for 1-nonanol and +100 {\deg}C for 1-decanol.…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
In molecular collisions, resonances occur at specific energies where the colliding particles temporarily form quasi-bound complexes, resulting in rapid variations in the energy dependence of scattering cross sections. Experimentally, it has…
We investigate the nuclear isotropic shielding constants and spin-spin coupling for oxygen and carbons atoms of isomers of tartaric acid in gas phase and water solutions by Monte Carlo simulation and quantum mechanics calculations using the…
We experimentally investigate an optical frequency standard based on the $^2S_{1/2} (F=0)\to {}^2F_{7/2} (F=3)$ electric octupole (\textit{E}3) transition of a single trapped $^{171}$Yb$^+$ ion. For the spectroscopy of this strongly…
We propose a new approach to analysis of cathodoluminescence spectra of substrate-free nanoclusters of argon produced in a supersonic jet expanding into a vacuum. It is employed to analyze intensities of the luminescence bands of neutral…
We study the ionization dynamics of Ar clusters exposed to ultrashort near-infrared (NIR) laser pulses for intensities well below the threshold at which tunnel ionization ignites nanoplasma formation. We find that the emission of highly…
We propose a relaxation time approximation for the description of the dynamics of strongly excited fermion systems. Our approach is based on time-dependent density functional theory at the level of the local density approximation. This…
It was recently shown that the exact factorization of the electron-nuclear wavefunction allows the construction of a Schr\"odinger equation for the electronic system, in which the potential contains exactly the effect of coupling to the…
A simple prototypical model of aromatic pi-pi stacking system -- benzene sandwich dimer is investigated by ab initio calculations based on second-order Moller-Plesset perturbation theory (MP2) and Minnesota hybrid functional M06-2X.
The current state of the art in structural biology is led by NMR, X-ray crystallography and TEM investigations. These powerful tools however all rely on averaging over a large ensemble of molecules. Here, we present an alternative concept…
Using the evolutionary algorithm USPEX and DFT+U calculations, we predicted a high-symmetry geometric structure of bare Ti8O12 cluster composed of 8 Ti atoms forming a cube, which O atoms are at midpoints of all of its edges, in excellent…
Quantum theory dictates that upon weakening the two-body interaction in a three-body system, an infinite number of three-body bound states of a huge spatial extent emerge just before these three-body states become unbound. Three helium…