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

0531416 - ÚFCH JH 2021 RIV GB eng J - Journal Article
Antalík, Andrej - Nachtigallová, Dana - Lo, Rabindranath - Matoušek, Mikuláš - Lang, Jakub - Legeza, Ö. - Pittner, Jiří - Hobza, Pavel - Veis, Libor
Ground state of the Fe(ii)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study.
Physical Chemistry Chemical Physics. Roč. 22, č. 30 (2020), s. 17033-17037. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GJ18-18940Y; GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388955 ; RVO:61388963
Keywords : Fe(II)-porphyrins * DFT
OECD category: Physical chemistry; Physical chemistry (UOCHB-X)
Impact factor: 3.676, year: 2020
Method of publishing: Limited access

Fe(II)-porphyrins play an important role in many reactions relevant to material science and biological processes, due to their closely lying spin states. Although the prevalent opinion is that these systems posses the triplet ground state, the recent experiment on Fe(II)-phthalocyanine under conditions matching those of an isolated molecule points toward the quintet ground state. We present a thorough DFT and DMRG-based tailored CC study of Fe(II)-porphyrin model, in which we address all previously discussed correlation effects. We examine the importance of geometrical parameters, the Fe–N distances in particular, and conclude that the system possesses the quintet ground state.

Permanent Link: http://hdl.handle.net/11104/0310396