16 May 2018
Source:Chemical Physics Letters, Volume 700
Author(s): Rajko Ćosić, František Karlický, René Kalus
Photoabsorption cross-sections have been calculated for He N + clusters of selected sizes ( N = 3 , 4 , 10 ) over a broad range of photon energies ( E phot = 2 - 14 eV) and compared with available experimental data. Semiempirical electronic Hamiltonians derived from the diatomics-in-molecules approach have been used for electronic structure calculations and a quantum, path-integral Monte Carlo method has been employed to model the delocalization of helium nuclei. While a quantitative agreement has been achieved between the theory and experiment for He 3 + and He 4 + , only qualitative correspondence is seen for He 10 + .