Chemical Physics Letters, Vol.325, No.5-6, 648-654, 2000
Theoretical photoabsorption spectra of Ar-n(+) clusters
The photoabsorption spectra of selected Ar-n(+) clusters (n = 7, 8, 17, 19, 23) have been investigated theoretically using an extended Diatomics-in-Molecules approach including induced dipole - induced dipole and spin-orbit coupling interaction effects. Our calculations at 0 K confirm the experimentally observed spectral red-shift of the visible photoabsorption peak in the region 15 < n < 20 [Levinger et al., J. Chem. Phys. 89 (1988) 5654]. Furthermore, we have been able to reproduce the additional red-shift measured for 7 less than or equal to n less than or equal to 9 [Haberland et al., Phys. Rev. Lett. 67 (1991) 3290] by carrying out finite temperature Monte Carlo simulations.