Abstract
The ab initio many-body model potentials for the Li3 and Be3 clusters are constructed. Analysis of its exchange and dispersion contributions allows to elucidate the nature of binding in these clusters. The Li3 clusters are formed by the covalent chemical bonding, although the interstitial orbitals revealed in the spin-coupled studies of Gerratt and coauthors make the binding picture in the LiN clusters far enough from the convential covalent picture. The binding in the Be3 clusters has a mixed physical and chemical nature: it is provided by the additive van der Waals forces and the nonadditive three-body exchange forces. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 241–247, 1999
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call