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

López, J. ; Spivak, M; Arcisauskaite, V. ; McGrady, J. ; De Graaf, C.

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A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains - PC:3128

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https://hdl.handle.net/20.500.11797/PC3128

Autor/es de la URV:	LÓPEZ FERNÁNDEZ, JAVIER; Spivak, M; Arcisauskaite, V. ; McGrady, J. ; DE GRAAF , CORNELIS
Autor según el artículo:	López, J. ; Spivak, M; Arcisauskaite, V. ; McGrady, J. ; De Graaf, C.
Identificador del autor:	0000-0003-0322-6796; ; ; ; 0000-0001-8114-6658
Año de publicación de la revista:	2017
Tipo de publicación:	Artículo
ISSN:	1477-9226
DOI del artículo:	10.1039/C7DT01096F
Enlace a la fuente original:	http://pubs.rsc.org/en/Content/ArticleLanding/2017/DT/C7DT01096F#!divAbstract
Versión del articulo depositado:	info:eu-repo/semantics/publishedVersion
Acceso a la licencia de uso:	https://creativecommons.org/licenses/by/3.0/es/
Departamento:	Química Física i Inorgànica
Grupo de investigación:	Química Quàntica
URL Documento de licencia:	https://repositori.urv.cat/ca/proteccio-de-dades/
Áreas temáticas:	Química
Entidad:	Universitat Rovira i Virgili
Fecha de alta del registro:	2018-02-28
Página inicial:	6202
Página final:	6211

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Descripción:	Filiació URV: SI 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. The study is motivated by the very different structural properties of these systems observed in X-ray experiments: the CN−-capped example has a symmetric Cr3 unit while for the NO3−-capped analogue the same unit has two very different Cr–Cr bond lengths. Density functional theory fails to locate an unsymmetric minimum for any of the systems studied, although the surface corresponding to the asymmetric stretch is very flat. CASPT2, in contrast, does locate an unsymmetric minimum only for the NO3−-capped system, although again the surface is very flat. We use the Generalized active space (GASSCF) technique and effective Hamiltonian theory to interrogate the multi-configurational wavefunctions of these systems, and show that the increase in the σ–σ* separation as the chain becomes unsymmetric plays a defining role in the stability of the ground state and its expansion in terms of configuration state functions.
Título:	A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains
Cobertura:	Anglès
Tipo:	article Article Artículo Article info:eu-repo/semantics/publishedVersion
Coautor:	Química Quàntica Química Física i Inorgànica Universitat Rovira i Virgili
Materia:	Estructura electrònica trichromium electronic structure Chemistry Química Química 1477-9226
Fecha:	2017
Formato:	3080 kb
Autor:	López, J. Spivak, M Arcisauskaite, V. McGrady, J. De Graaf, C.
Derechos:	info:eu-repo/semantics/openAccess

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