Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 30(22), p. 17033-17037, 2020
DOI: 10.1039/d0cp03086d
Links
Tools
Ground state of the Fe(ii)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study
Journal article published in 2020 by
Andrej Antalík 
,
Dana Nachtigallová ,
Rabindranath Lo ,
Mikuláš Matoušek,
Jakub Lang ,
Örs Legeza,
Jiří Pittner,
Pavel Hobza ,
Libor Veis
,
Dana Nachtigallová ,
Rabindranath Lo ,
Mikuláš Matoušek,
Jakub Lang ,
Örs Legeza,
Jiří Pittner,
Pavel Hobza ,
Libor Veis
This paper is made freely available by the publisher.
Full text: Download
Published version:
archiving forbidden
Data provided by 
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.