Author, as appears in the article.: Arcisauskaite, Vaida; Fijan, Domagoj; Spivak, Mariano; de Graaf, Coen; McGrady, John E.;
Department: Química Física i Inorgànica
URV's Author/s: De Graaf, Cornelis
Keywords: Zintl ions Supersonic molecular-beam Spectroscopy Spectra Germanium clusters Exchange Doped silicon cluster Density-functional theory Atom 2nd-order perturbation-theory
Abstract: Both density functional theory and multi-configurational ab initio (CASPT2) calculations are used to explore the potential energy surface of the hexagonal prismatic cluster [Mn@Si12]+. Unlike isoelectronic Cr@Si12, the ground state is a biradical, with triplet and open-shell singlet states lying very close in energy. The results are discussed in the context of recent experimental studies using infra-red multiple photon dissociation spectroscopy and X-ray MCD spectroscopy.
Thematic Areas: Química Physics, atomic, molecular & chemical Physics and astronomy (miscellaneous) Physics and astronomy (all) Physical and theoretical chemistry Odontología Medicina ii Medicina i Materiais Matemática / probabilidade e estatística Interdisciplinar Geociências General physics and astronomy General medicine Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência de alimentos Ciência da computação Chemistry, physical Biotecnología Biodiversidade Astronomia / física
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: coen.degraaf@urv.cat
Author identifier: 0000-0001-8114-6658
Record's date: 2024-09-07
Papper version: info:eu-repo/semantics/publishedVersion
Link to the original source: https://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp03534e
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Physical Chemistry Chemical Physics. 18 (34): 24006-24014
APA: Arcisauskaite, Vaida; Fijan, Domagoj; Spivak, Mariano; de Graaf, Coen; McGrady, John E.; (2016). Biradical character in the ground state of [Mn@Si-12](+): a DFT and CASPT2 study. Physical Chemistry Chemical Physics, 18(34), 24006-24014. DOI: 10.1039/c6cp03534e
Article's DOI: 10.1039/c6cp03534e
Entity: Universitat Rovira i Virgili
Journal publication year: 2016
Publication Type: Journal Publications
Repositori URV