Study of the electronic structures of lithium hydrides, LinHm (m .ltoreq. n .ltoreq. 4)

Stability and structure of LinH molecules (n=3–6): Experimental and density functional study

“…15 9 They presented an interpretation of the latter on the basis of ab initio calculations. There have been many theoretical studies of hydrogenated lithium clusters, including the work of Kato et al 10 on Li n H m (mрnр4). More recent calculations on lithium hydride molecules include ab initio work on Li n H m clusters (nр4, mрn), 11 Li n H (nϭ1 -7), Li n H 2 (nϭ2 -6), 12 and Li n H m ϩ .…”

First-Principles Monte Carlo simulated annealing study of the structures and properties of hydrogenated lithium clusters

“…Since the final energy of the system obtained from a MC simulated annealing is the average total energy obtained by the Metropolis sampling scheme at the final temperature, the system energy may be refined by a standard geometry optimization technique: Thus, the structure and energy obtained in the MC simulations were refined further by a conventional gradient optimization technique employing a larger basis set of Lie and Clementi (i.e., (1 3s4p/7s4p) for Li and (8s2p/ 5s2p) for H) [22]. Table I shows the results of the refinement along with the CI results reported by Kato et al [5] and Przybylski et al [4] for comparative purpose.…”

“…Kato et al [5] have studied the electronic structure of Li,H, clusters (m 4 n 4 4) using the HF and CI methods with a 5-21G basis set. In a previous study [6], we have investigated the minimum-energy structures of a hydrogenated lithium cluster, Li5H using the first-principles Monte Carlo (MC) simulated annealing method.…”

Ionization potential measurements of hydrogenated lithium clusters

“…We explain this behavior by assuming that the H atom's binding localizes one electron of the Li cluster, and the other electrons remain delocalized, Therefore, since a LinH cluster has n-1 delocalized electrons, its IP can be compared to the Lin_ I I P . Analyzing the IP values in Table 1 [12] have evaluated the excess charge on each H atom to be about 0.4. In a recent paper [13] where we presented a study of Li2H, we conf'mned this partially ionic bonding.…”