A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains-Reference-Cited by-同舟云学术

A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains

Published:2017 Issue:19 Volume:46 Page:6202-6211
ISSN:1477-9226
Container-title:Dalton Transactions
language:en
Short-container-title:Dalton Trans.

Author:

Spivak M.¹²³⁴,Arcisauskaite V.⁵⁶⁷⁸⁹,López X.¹²³⁴^ORCID,McGrady J. E.⁵⁶⁷⁸⁹,de Graaf C.¹²³⁴¹⁰^ORCID

Affiliation:

1. Departament de Quimica Fisica i Inorgànica

2. Universitat Rovira i Virgili

3. E-43007 Tarragona

4. Spain

5. Department of Chemistry

6. Inorganic Chemistry Laboratory

7. University of Oxford

8. Oxford OX1 3QR

9. UK

10. ICREA

Abstract

Density functional theory, Complete Active Space Self-Consistent Field (CASSCF) and perturbation theory (CASPT2) methodologies have been used to explore the electronic structure of a series of trichromium Extended Metal Atom Chains (EMACS) with different capping ligands.

Funder

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2017/DT/C7DT01096F

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