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Issue 23, 2005
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Ab initio study of temporary anions of benzene and fluorobenzenes using the multipartitioning many-body perturbation theory

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Abstract

We present an ab initio study of the lowest states of five temporary anions: C6H6, C6H5F, 1,4-C6H4F2, 1,2,3-C6H3F3, and 1,3,5-C6H3F3. Vertical positions and widths of anionic resonances have been calculated within the stabilization graph approach using the multipartitioning form of the many-body perturbation theory for state-selective effective Hamiltonians restricted to second order (MPPT-R). Good agreement with experimentally derived estimates justifies application of the MPPT-R method for theoretical investigation of haloaromatic temporary anion radicals.

Graphical abstract: Ab initio study of temporary anions of benzene and fluorobenzenes using the multipartitioning many-body perturbation theory

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Publication details

The article was received on 13 Jul 2005, accepted on 09 Sep 2005 and first published on 29 Sep 2005


Article type: Paper
DOI: 10.1039/B509805J
Citation: Phys. Chem. Chem. Phys., 2005,7, 3933-3937
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    Ab initio study of temporary anions of benzene and fluorobenzenes using the multipartitioning many-body perturbation theory

    A. F. Izmaylov, L. N. Shchegoleva, G. E. Scuseria and A. Zaitsevskii, Phys. Chem. Chem. Phys., 2005, 7, 3933
    DOI: 10.1039/B509805J

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