Structure, stability and energetics of ionic arsenic-water complexes

The structure, stability and energetics of ionic arsenic-water complexes [As 3+ -nH 2 O (n = 1-5) and As 5+ -nH 2 O (n = 3-5)] have been studied in detail using the MP2 method. Both the trivalent and pentavalent ionic states of arsenic were considered. The change in binding energy of the complexes w...

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Bibliographic Details
Published in:Molecular physics 2011-03, Vol.109 (6), p.933-941
Main Authors: Bagchi, Sabyasachi, Bhattacharyya, Indranil, Mondal, Bhaskar, Das, Abhijit K.
Format: Article
Language:English
Subjects:
ab initio method
Arsenic
Binding energy
Charge transfer
Molecular physics
Molecular structure
Orbitals
pentavalent arsenic
Stability
structure
Symmetry
trivalent arsenic
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Summary:The structure, stability and energetics of ionic arsenic-water complexes [As 3+ -nH 2 O (n = 1-5) and As 5+ -nH 2 O (n = 3-5)] have been studied in detail using the MP2 method. Both the trivalent and pentavalent ionic states of arsenic were considered. The change in binding energy of the complexes with increasing number of water molecules was investigated. For both complexes involving trivalent and pentavalent arsenic, highly intense modes are observed in the high-frequency region. The structure and symmetry of the complexes with increasing number of water molecules is discussed. The charge transfer in these complexes is illustrated with the help of the natural electron configuration. Both donation and back-donation processes involving the orbitals of oxygen and arsenic are analysed to explain the charge transfer.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2011.558857