Photoabsorption spectra of small HgN clusters (N = 2-5) have been calculated using a diatomics-in-molecules interaction model and an atoms-in-molecules approach for transition probability calculations. Absorption cross-sections are provided over a broad range of photon energies, Ephot = 4.0-7.5 eV, as calculated for various cluster temperatures ranging between T = 0 K and T = 40 K. Quantum as well as temperature-induced delocalization of nuclear positions has been taken into account at various levels using classical and quantum (path-integral) Monte Carlo methods as well as sampling from the square of cluster vibrational ground-state wavefunctions. A thorough comparison of the calculated data with available experimental records is also provided.

IT4Innovations VŠB Technical University of Ostrava 17 listopadu 15 2172 708 33 Ostrava Poruba Czech Republic

References provided by Crossref.org

Photoabsorption markers of pressure-induced phase changes in small mercury clusters. A case study on Hg8