Theoretical study of the Coulombic explosion in doubly charged Xe clusters

Autor:	Demosthenes C. Athanasopoulos, Kevin Schmidt
Rok vydání:	1997
Předmět:	Chemistry Isotropy General Physics and Astronomy chemistry.chemical_element Ion symbols.namesake Xenon Polarizability symbols Cluster (physics) Physical and Theoretical Chemistry Atomic physics Ground state Hamiltonian (quantum mechanics) Quantum
Zdroj:	The Journal of Chemical Physics. 107:9894-9898
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.475287
Popis:	In this work we introduce a theoretical model for the description of doubly charged xenon clusters. It is based on the assumption that the charges migrate inside the cluster by isotropic hopping through a Hubbard Hamiltonian. The Xe atoms are considered classical polarizable particles. For their interaction we use a 2-body potential to which we add charge–charge, charge–dipole, and dipole–dipole interactions. The calculations are carried out within the ground state approximation. We perform molecular-dynamics calculations on doubly charged clusters of up to 55 atoms. We investigate the role that the quantum degree of freedom plays on the critical size for the appearance of the doubly charged clusters. The incorporation of the quantum hopping results in a fragmentation energy barrier for clusters larger than the experimentally observed critical size, so that the calculated critical appearance size is in agreement with experiment.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1ee372ebc18a76055c35dcf0fa8b2b1e https://doi.org/10.1063/1.475287 Zobrazit plný text záznamu