Ground state of the Fe(ii)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study-Reference-Cited by-同舟云学术

Ground state of the Fe(ii)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study

Published:2020 Issue:30 Volume:22 Page:17033-17037
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Antalík Andrej¹²³⁴⁵^ORCID,Nachtigallová Dana⁶²⁷⁴⁸^ORCID,Lo Rabindranath⁶²⁷⁴⁸,Matoušek Mikuláš¹²³⁴⁵,Lang Jakub¹²³⁴^ORCID,Legeza Örs⁹¹⁰¹¹¹²,Pittner Jiří¹²³⁴,Hobza Pavel⁶²⁷⁴⁸^ORCID,Veis Libor¹²³⁴^ORCID

Affiliation:

1. J. Heyrovský Institute of Physical Chemistry

2. Academy of Sciences of the Czech Republic

3. 18223 Prague 8

4. Czech Republic

5. Faculty of Mathematics and Physics

6. Institute of Organic Chemistry and Biochemistry

7. 16610 Prague 6

8. Regional Centre of Advanced Technologies and Materials

9. Strongly Correlated Systems “Lendület” Research group

10. Wigner Research Centre for Physics

11. Budapest

12. Hungary

Abstract

Fe(ii)-porphyrins play an important role in many reactions, due to their closely lying spin states. We present a thorough study of a Fe(ii)-porphyrin model system, in which we examine how the geometrical parameters influence its spin state ordering.

Funder

Nemzeti Kutatási Fejlesztési és Innovációs Hivatal

Grantová Agentura České Republiky

Basic Energy Sciences

Alexander von Humboldt-Stiftung

Grantová Agentura, Univerzita Karlova

Ministerstvo Školství, Mládeže a Tělovýchovy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link