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

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 th...

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Published in:Physical chemistry chemical physics : PCCP 2005-12, Vol.7 (23), p.3933-3937
Main Authors: IZMAYLOV, Artur F, SHCHEGOLEVA, Lyudmila N, SCUSERIA, Gustavo E, ZAITSEVSKII, Andréi
Format: Article
Language:English
Subjects:
Algorithms
Anions - chemistry
Benzene - chemistry
Chemistry, Physical - methods
Electron Spin Resonance Spectroscopy
Fluorobenzenes - chemistry
Free Radicals
Models, Statistical
Molecular Structure
Software
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Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/b509805j