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Density functional calculations of structures and ionization energies for heavy group V cluster anions
Author(s) -
Kaschner R.,
Saalmann U.,
Seifert G.,
Gausa M.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560613
Subject(s) - chemistry , cluster (spacecraft) , adiabatic process , ionization , ionization energy , density functional theory , ion , atomic physics , coupled cluster , x ray photoelectron spectroscopy , electronic structure , relativistic quantum chemistry , molecular physics , computational chemistry , physics , molecule , thermodynamics , organic chemistry , nuclear magnetic resonance , computer science , programming language
The structure and electronic structure of heavy‐group V cluster anions (Sb n − , Bi n − ) 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 Sb n − , whereas the relatively large deviations for Bi n −can be reduced by the consideration of relativistic effects in a scalar‐relativistic manner. Concerning the structures, a strong similarity to the corresponding P n −clusters was found. In particular, the negatively charged pentamers are planar rings (with similarities to the aromatic [C 5 H 5 ] − anion) with especially high ionization energies. © 1995 John Wiley & Sons, Inc.