Atomic interactions in ethylenebis(1-indenyl)zirconium dichloride as derived by experimental electron density analysis.

A topological analysis of the experimental electron density in racemic ethylenebis(1-indenyl)zirconium dichloride, C20H16Cl2Zr, measured at 100 (1) K, has been performed. The atomic charges calculated by the numerical integration of the electron density over the zero-flux atomic basins demonstrate the charge transfer of 2.25 e from the Zr atom to the two indenyl ligands (0.

Simulation of the passage of fast electrons and the early stage of water radiolysis by the Monte Carlo method.

A numerical computer simulation of the processes of the interaction of electrons with liquid water and vapor was performed, beginning with the absorption of the energy of ionizing radiation and including the chemical changes in the medium. The specific features of the liquid phase compared with the gaseous phase were taken into account. Among them are the decrease of the ionization potential and collective excitations of the plasmon type.