Atomic and Molecular Clusters
We present an experimental study of the dynamics following the photo-excitation and subsequent photo-ionization of single Cs atoms on the surface of helium nanodroplets. The dynamics of excited-Cs-atom desorption and re-adsorption as well…
The lifetime of the $E^3\Pi_g(v=3)$ state of molecular iodine was measured in the gas phase at room temperature. The $E^3\Pi_g$ state was selectively populated by two sequential nanosecond pulse laser excitation. Resolved molecular…
We report on a joint experimental and theoretical study of photoelectron circular dichroism (PECD) in methyloxirane. By detecting O 1s-photoelectrons in coincidence with fragment ions, we deduce the molecule's orientation and photoelectron…
Clusters and nanodroplets hold the promise of enhancing high-order nonlinear optical effects due to their high local density. However, only moderate enhancement has been demonstrated to date. Here, we report the observation of energetic…
Controlling the interactions between atoms with external fields opened up new branches in physics ranging from strongly correlated atomic systems to ideal Bose and Fermi gases and Efimov physics. Such control usually prepares samples that…
Inter-Coulombic decay (ICD) resonances in the photoionization of Cl@C60 endofullerene molecule are calculated using a perturbative density functional theory (DFT) method. This is the first ICD study of an open shell atom in a fullerene…
The relaxation dynamics of superexcited superfluid He nanodroplets is thoroughly investigated by means of extreme-ultraviolet (XUV) femtosecond electron and ion spectroscopy complemented by time-dependent density functional theory (TDDFT).…
We evaluated the total electron chirality in alanine, serine, and valine, which are molecules that have chiral structures. Previously, it has been considered that the total electron chirality of molecules composed of only light elements…
A very accurate, (HF)$_2$ potential energy surface (PES) is constructed based on \ai\ calculations performed using the MOLPRO package at the CCSD(T) level of theory with an aug-cc-pvQz-F12 basis set at about 161~000 points. a higher…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
Structure and stability of 3 nm size Ag$_{887}$, Au$_{887}$ and Ti$_{787}$ clusters deposited on graphite under soft-landing conditions ($\sim 10^{-3}- 10^0$ eV per atom) are studied by means of molecular dynamics simulations. Parameters…
The infrared spectrum of the weakly-bound CO2-Xe complex is studied in the region of the carbon dioxide nu3 fundamental vibration (~2350 cm-1), using a tunable OPO laser source to probe a pulsed supersonic slit jet expansion. The Xe isotope…
An experimental study of NMR spin decoherence in nematic liquid crystals (LC) is presented. Decoherence dynamics can be put in evidence by means of refocusing experiments of the dipolar interactions. The experimental technique used in this…
While largely studied on the macroscopic scale, the dynamics leading to nucleation and fission processes in atmospheric aerosols are still poorly understood at the molecular level. Here, we present a joint experimental-theoretical study of…
Bone is mineralized tissue constituting the skeletal system, supporting and protecting body organs and tissues. At the molecular level, mineralized collagen fibril is the basic building block of bone tissue, and hence, understanding bone…
Electron relaxation is studied in endofullerene Mg@C60, after an initial localized photoexcitation in Mg, by nonadiabtic molecular dynamics simulations. To ensure reliability, two methods are used: i) an independent particle approach with a…
Photoionization from atom-C60 hybrid levels in halogen endufullerene molecules, Cl@C60, Br@C60 and I@C60, are calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell…
Photoionization calculations of the endofullerene molecule Cl@$C_{60}$ with an open-shell chlorine atom are performed in the time-dependent local density approximation (TDLDA) based on a spherical jellium model. Cross sections for…
We previously predicted [P.A. Hervieux et al., Phys. Rev. A \textbf{95}, 020701 (2017)] that owing to predominant electron capture by incoming positrons from the molecular shell, C$_{60}$ acts like a spherical diffractor inducing resonances…
We study the photoionization properties of the C_60 versus C_240 molecule in a spherical jellium frame of density functional method. Two different approximations to the exchange-correlation (xc) functional are used: (i) The…