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

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

Journal

Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084

Output data

Year: 2005, Volume: 7, Number: 23, Pages: 3933-3937 Pages count : 5 DOI: 10.1039/b509805j

Authors

Izmaylov AF , Shchegoleva LN , Scuseria GE , Zaitsevskii A

Affiliations

1	(Данные Web of science) Rice Univ, Dept Chem, Houston, TX 77005 USA
2	(Данные Web of science) Novosibirsk Organ Chem Inst, Novosibirsk 630090, Russia
3	(Данные Web of science) Moscow MV Lomonosov State Univ, Dept Chem, Lab Mol Struct & Quantum Mech, Moscow 119992, Russia

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.

Izmaylov A. , Shchegoleva L. , Scuseria G. , Zaitsevskii A.
Ab initio study of temporary anions of benzene and fluorobenzenes using the multipartitioning many-body perturbation theory
Physical Chemistry Chemical Physics. 2005. V.7. N23. P.3933-3937. DOI: 10.1039/b509805j WOS Scopus РИНЦ

Web of science	WOS:000233304500005
Scopus	2-s2.0-28844472034
Elibrary	13477299
OpenAlex	W2080936138