CHEMICAL BONDING TO LITHIUM CLUSTERS - INTERACTION OF LI-5 WITH H-ATOMS

Spin-coupled theory is used to study the approach of hydrogen atoms towards the rhombus base of the Li-5 pyramid. In addition to the process of chemisorbing one H atom, penetration inside the cavity is considered. The interaction of this H-Li-5 complex with a further hydrogen atom is investigated, including the feasibility of locating two hydrogen atoms inside the pyramid. It is shown that spin-coupled theory provides useful descriptions of the energetics of processes such as the chemisorption of atomic hydrogen on the Li-5 pyramid. Moreover, the wavefunction lends itself readily to straightforward and unambiguous interpretation.