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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560613
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