Theoretical Calculations on the Ion Clusters Li(H₂)⁺_n and BeH(H₂)⁺_n

Abstract

CALCULATIONS using Frost's “Floating Spherical Gaussian Type Orbital” method (FSGTO)¹ suggested that the ions LiH⁺₂, Li(H₂)⁺₂ and Li(H₃)⁺₃ should be stable². Calculations on Li(H₂)⁺_n (where n has the value four, five or six) have recently been carried out using the same method. The dissociation energies obtained for Li(H₂)⁺_n→Li(H₂)⁺_n−1 and H₂ are summarized in Table 1. At the same time, the ions were observed by Clampitt and Jefferies³, who also found the Na⁺, K⁺ and Rb⁺ analogues. Thus a very simple theoretical model has acted as a useful guide in indicating the existence of molecule ions that have now been observed experimentally.