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Charge transfer in cluster-atom collisions (1999)

Knospe, O. ; Jellinek, J. ; Saalmann, U. ; [et al.]

Springer

The European physical journal 5 (1999), S. 1-4

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ISSN: 1434-6079

Keywords: PACS. 34.70.+e Charge transfer - 36.40.Qv Stability and fragmentation of clusters - 31.15.Qg Molecular dynamics and other numerical methods

Source: Springer Online Journal Archives 1860-2000

Topics: Physics

Notes: Abstract: Charge transfer in collisions Na n + + Cs ( ) is investigated theoretically within a microscopic framework. It is shown that an understanding of the measured charge transfer cross-sections can be obtained only if the competing reaction channels (electronic excitations and fragmentation) are treated simultaneously and, in addition, if the initial temperature of the clusters in the beam is taken into account. The energy dependence of the cross-sections is predicted. An exotic charge transfer channel producing Cs- is found to have a finite probability.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/s100500050248

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Density functional calculations of structures and ionization energies for heavy group V cluster anions (1995)

Kaschner, R. ; Saalmann, U. ; Seifert, G. ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 56 (1995), S. 771-777

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The structure and electronic structure of heavy-group V cluster anions (Sbn-, Bin-) are calculated with density functional methods within the local spin density approximation (LSDA). The influence of gradient corrections of the exchange and correlation energy is investigated. The calculated vertical and adiabatic ionization energies are in very good agreement with data from photoelectron spectroscopy (PES) for Sbn-, whereas the relatively large deviations for Bin- can be reduced by the consideration of relativistic effects in a scalar-relativistic manner. Concerning the structures, a strong similarity to the corresponding Pn- clusters was found. In particular, the negatively charged pentamers are planar rings (with similarities to the aromatic [C5H5]- anion) with especially high ionization energies. © 1995 John Wiley & Sons, Inc.

Additional Material: 2 Ill.