The structures, thermodynamics, and nature of interactions of silanium cations shellvated by molecular hydrogen, SiH 3+(H 2) n ( n=1–11)

Abstract

Theoretical studies of the structures, thermodynamics, and nature of interactions for gas-phase clustering reactions of SiH 3 + with H 2 are presented with the largest system found, SiH 3 +(H 2) 11. The shell structure of the studied systems has been revealed with shells of capacity of two, three, and six molecules. The properties of shell occupying molecules indicate that the characteristics of species within the same shell are almost exclusively determined by the field of the central SiH 3 + cation with little perturbation coming from neighboring molecules.