Electronic States of Fe2S-/0/+

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Title:Electronic States of Fe2S-/0/+
Creators:
Hübner, Olaf
Sauer, Joachim
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 68, 2, pp. 405-422
Uncontrolled Keywords:<i>Ab initio</i> calculations, Spin ladders, Complete active space SCF, Multireference configuration interaction, Electronic structure, Iron sulfur clusters

Abstract

The relative energies of a multitude of low-lying electronic states of Fe<sub>2</sub>S<sup>-/0/+</sup> are determined by complete active space self-consistent field (CASSCF) calculations. The numerous states obtained are assigned to spin ladders. For selected states, dynamic correlation has been included by multireference configuration interaction (MRCI) and the structures of some high-spin states have been optimized by CASSCF/MRCI. Comparison is made with structures obtained by density-functional theoretical calculations. The ground states of Fe<sub>2</sub>S<sup>-/0/+</sup> are <sup>10</sup>B<sub>2</sub>, <sup>1</sup>A<sub>1</sub> and <sup>8</sup>A<sub>2</sub>, respectively, and the total splittings of the lowest-energy spin ladders are about 0.18, 0.07 and 0.13 eV, respectively. The spin ladders of Fe<sub>2</sub>S qualitatively reflect the picture of Heisenberg spin coupling. While both Fe<sub>2</sub>S<sup>-</sup> and Fe<sub>2</sub>S<sup>+</sup> show an Fe-Fe distance of about 270 pm, that of Fe<sub>2</sub>S is about 100 pm longer. The calculated adiabatic electron affinity of Fe<sub>2</sub>S is 1.2 eV and the ionization energy 6.6 eV. An interpretation of the observed photoelectron spectrum of Fe<sub>2</sub>S<sup>-</sup> is given. <p>

Title:Electronic States of Fe2S-/0/+
Creators:
Hübner, Olaf
Sauer, Joachim
Uncontrolled Keywords:<i>Ab initio</i> calculations, Spin ladders, Complete active space SCF, Multireference configuration interaction, Electronic structure, Iron sulfur clusters
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:68
Number:2
Page Range:pp. 405-422
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20030405UNSPECIFIED
ID Code:2066
Item Type:Article
Deposited On:06 Feb 2009 17:15
Last Modified:06 Feb 2009 16:15

Citation

Hübner, Olaf; Sauer, Joachim (2003) Electronic States of Fe2S-/0/+. Collection of Czechoslovak Chemical Communications, 68 (2). pp. 405-422. ISSN 0010-0765

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