Theoretical study of adsorption of tabun on calcium oxide clusters

A. Michalkova, Y. Paukku, D. Majumdar, J. Leszczynski

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Interactions of tabun (GA) with non-hydroxylated and hydroxylated CaO clusters have been studied using density functional (DFT) and Møller-Plesset second order perturbation (MP2) levels of theory. The nature of interactions has been further investigated from the topology of charge distribution (using Atoms in Molecules formalism) and molecular electrostatic potential (MEP) surfaces. These adsorption studies indicate that GA adsorbs strongly on the non-hydroxylated CaO cluster through its P{double bond, long}O bond, while interactions of GA on the hydroxylated cluster are weak. These model studies could thus be useful to characterize inorganic oxides for efficient detection and disposal of GA.

Original languageEnglish (US)
Pages (from-to)72-77
Number of pages6
JournalChemical Physics Letters
Issue number1-3
StatePublished - Apr 11 2007

Bibliographical note

Funding Information:
This work was facilitated by the support of the Army High Performance Computing Research Center under the auspices of the Department of the Army Grant No. DAAD19-01-2-0014, the Army Research Laboratory Cooperative agreement No. DAAH04-95-2-0003/Contract No. DAAH04-95-C-0008, the content of which does not necessarily reflect the position or policy of the government, and no official endorsement should be inferred. We would like to thank the Interdisciplinary Center for Mathematical and Computational Modeling of Warsaw University for a generous allotment of computer time.


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