Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: A comparison of three relativistic computational methods

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We investigate the importance of relativistic effects on NMR shielding constants and chemical shifts of linear HgL2 (L = Cl, Br, I, CH 3) compounds using three different relativistic methods: the fully relativistic four-component approach and the two-component approximations, linear response elimina...

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Detalles Bibliográficos
Autores principales:	Arcisauskaite, V., Melo, J.I., Hemmingsen, L., Sauer, S.P.A.
Formato:	Artículo publishedVersion
Lenguaje:	Inglés
Publicado:	2011
Materias:	Atomic numbers Basis sets Coulomb potential Exchange-correlations Experimental data Functionals Gaussians Linear response NMR shielding Nuclear magnetic resonance shielding Point nuclei Relativistic effects Shielding constants Small components Spin densities Spin orbits Two-component Zeroth-order regular approximations Atoms Bromine Chemical compounds Chemical shift Chlorine Electric fields Iodine Mercury (metal) Resonance Magnetic shielding mercury mercury derivative article chemistry comparative study computer analysis methodology nuclear magnetic resonance spectroscopy quantum theory Computing Methodologies Magnetic Resonance Spectroscopy Mercury Compounds Mercury Isotopes Quantum Theory
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00219606_v135_n4_p_Arcisauskaite
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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