Journal
CHEMICAL PHYSICS
Volume 325, Issue 2, Pages 278-290Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2006.01.005
Keywords
krypton; rare gases; cluster ions; DIM; diatomics-in-molecules; phase changes; Monte Carlo
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Constant-energy and constant-temperature Monte Carlo simulations have been performed to get insight into temperature-dependent structural changes taking place in the smallest krypton cluster cations, Kr-3(+) and Kr-4(+). It is well known that trimers and tetramers form ionic cores of larger rare-gas cluster cations. The two smallest ionic clusters of krypton are thus used to analyze possible structural changes occurring in ionic cores of larger Kr clusters. The intra-cluster interactions are described using previously developed diatomics-in-molecules models for the Kr-n(+) clusters with the inclusion of the spin-orbit coupling and the most important three-body nonadditivities. (c) 2006 Elsevier B.V. All rights reserved.
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