Diatomics-in-molecules study of the geometric and electronic structure of Xe+ clusters
| Autor: | René Kalus, Petr Paška, Daniel Hrivňák |
|---|---|
| Rok vydání: | 2003 |
| Předmět: |
Chemistry
Ab initio General Physics and Astronomy chemistry.chemical_element Ionic bonding Electronic structure Diatomic molecule Dissociation (chemistry) Delocalized electron Xenon Physics::Atomic and Molecular Clusters Cluster (physics) Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics |
| Zdroj: | Chemical Physics. 286:237-248 |
| ISSN: | 0301-0104 |
| DOI: | 10.1016/s0301-0104(02)00934-5 |
| Popis: | Dissociation energies as well as electronic and geometric structure of singly charged xenon cluster cations, Xe n + ( n =3–35), are calculated using the extended diatomics-in-molecules method (including the spin–orbit coupling and the most important ionic and neutral three-body interactions) and the state-of-the-art ab initio diatomic curves for Xe 2 + due to Paidarova and Gadea [Chem. Phys. 274 (2001) 1]. Cluster growth of Xe n + and size dependence of the positive charge delocalization are discussed. The calculated dissociation energies are used to estimate the evaporation energies for Xe n + →Xe n −1 + +Xe and to study the stability of the Xe n + clusters. The results obtained are compared with available experimental and theoretical data. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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