Ritschel T. ; Kuntz P.J. ; Zülicke L.: Structure and dynamics of cationic van-der-Waals clusters. I. Binding and structure of protonated argon clusters. European Physics Journal D 33 (2005), p. 421-432
Abstract:
The geometric structure and properties of medium-sized protonated ArnH+ clusters (n=2-35) are investigated with a DIM model with ab-initio input data generated by means of multi-reference CI computations. For the electronic ground state, the global minimum as well as secondary minima are found and analyzed. Low-lying excited states are also calculated. They are all globally repulsive.