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Title: Barrier for the reaction X20+ + X20+ -> X402+ in alkali-metal clusters related to electron density at the bond midpoint of the supermolecule (X20+)2
Author: López Rodríguez, José Manuel
Alonso, J. A. (Julio A.), 1948-
March, Norman H. (Norman Henry), 1927-
Garcias, Francisca
Barranco Gómez, Manuel
Keywords: Microagregats
Forces intermoleculars
Teoria del funcional de densitat
Metalls alcalins
Intermolecular forces
Density functional theory
Alkali metals
Issue Date: 1994
Publisher: The American Physical Society
Abstract: Using the extended Thomas-Fermi version of density-functional theory (DFT), calculations are presented for the barrier for the reaction Na20++Na20+¿Na402+. The deviation from the simple Coulomb barrier is shown to be proportional to the electron density at the bond midpoint of the supermolecule (Na20+)2. An extension of conventional quantum-chemical studies of homonuclear diatomic molecular ions is then effected to apply to the supermolecular ions of the alkali metals. This then allows the Na results to be utilized to make semiquantitative predictions of position and height of the maximum of the fusion barrier for other alkali clusters. These predictions are confirmed by means of similar DFT calculations for the K clusters.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 1994, vol. 49, núm. 8, p. 5565-5569.
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Física Quàntica i Astrofísica)

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