Absorption Spectra and Geometries of ArN+ (N = 30−60)†

摘要: We report finite temperature simulations of (N = 30−60) using a semiempirical model Hamiltonian. calculate the photoabsorption spectra and analyze charge distribution in both ground excited states. The maximum wavelength for this set clusters is good agreement with experimental data. average position atoms positive over cluster. find localized on three state first two solvation spheres extent delocalization states can be correlated shift wavelength.