Theoretical calculations on the structure and photoabsorption of Xen+ cations (n=3,4,19) Original Research Article

The extended diatomics-in-molecules method, involving spin–orbit coupling and leading three-body terms, and the most recent ab initio potential energy curves for Xe2+ due to Paidarová and Gadéa [Chem. Phys. 274 (2001) 1] are employed to calculate structures and photoabsorption spectra of singly charged xenon cluster cations, Xen+, n=3,4,19. The extended diatomics-in-molecules models reproduce available experimental data with sufficient accuracy.