Related papers: Intershell correlations in endohedral atoms
The calculation of nuclear electromagnetic sum rules by directly diagonalizing the nuclear Hamiltonian in a large basis is numerically challenging and has not been performed for $A>2$ nuclei. With the significant progress of high…
The spatial distributions of electric charges forming the C60 shell have been analyzed with the Poisson equation. It has been shown that the modification of formulas for the rectangular-potential-well as a model potential of the C60 shell…
We present a modified Thomas-Fermi theory that describes the increase of the hyperfine coupling constants of endohedrally enclosed atoms. We use the March boundary conditions corresponding to a positively charged spherical shell surrounding…
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…
We demonstrate that the angular distribution of electrons knocked out from an atom by a fast charge particle is determined not only by dipole but also by quadrupole transitions, the contribution of which can be considerably enhanced as…
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 use variational quantum Monte Carlo to calculate the density-functional exchange-correlation hole n_{xc}, the exchange-correlation energy density e_{xc}, and the total exchange-correlation energy E_{xc}, of several electron gas systems…
By means of the exact Path Integral Monte Carlo method we have performed a detailed microscopic study of $^4$He nanodroplets doped with an argon ion, Ar$^+$, at $T=0.5$ K. We have computed density profiles, energies, dissociation energies…
Near- and mid-IR absorption spectra of endohedral H2@C60+ have been measured using He-tagging. The samples have been prepared using a 'molecular surgery' synthetic approach and were ionized and spectroscopically characterized in the gas…
We study the interconnection between the results of two qualitatively different approximate calculations of photoionization cross sections, $\sigma_{n\ell}$, for neutral atoms ($A$) or their cations ($A^+$), centrally confined inside a…
We have carried out theoretical investigations of electron correlation effects on the atomic properties of the Ca atom trapped inside an attractive spherically symmetric potential well of an endohedral fullerene C$_{60}$ cluster.…
The exchange energy, i.e. the splitting $\Delta E$ between gerade and ungerade states in the hydrogen molecule has proven very difficult in numerical calculation at large internuclear distances $R$, while known results are sparse and highly…
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…
In any finite system, the presence of a non-zero permanent electric dipole moment (EDM) would indicate CP violation beyond the small violation predicted in the Standard Model. Here, we use the ab initio no-core shell model (NCSM) framework…
The electron-phonon and Coulomb interactions inC$_{60}$, and larger fullerene spheres are analyzed. The coupling between electrons and intramolecular vibrations give corrections $\sim 1 - 10$ meV to the electronic energies for C$_{60}$, and…
For the interactions between a He($2 ^3S$) atom and a He($2 ^3P$) atom for like isotopes, we report perturbation theoretic calculations using accurate variational wave functions in Hylleraas coordinates of the coefficients determining the…
Electron elastic-scattering phase shifts and cross sections along with the differential and total cross sections and polarization of low-frequency bremsstrahlung upon low-energy electron collision with endohedral fullerenes $A$@C$_{60}$ are…
We numerically study the ground state properties of endohedrally confined hydrogen (H) or helium (He) atom by a molecule of C$_{60}$. Our study is based on Diffusion Monte Carlo method. We calculate the effects of centered and small…
The impact of both confinement and electron correlation on generalized oscillator strengths (GOS's) of endohedral atoms, A@C60, is theoretically studied choosing the Xe@C60 4d, 5s, and 5p fast electron impact ionization as the case study.…
Multilayers of fullerenes with and without endohedral Ar units, C60 and Ar@C60, were investigated by photoemission and density functional theory. The stoichiometry and the endohedral nature of Ar is checked by x-ray photoelectron…