Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation

We have employed the Douglas-Kroll-Hess approximation to derive the perturbative Hamiltonians involved in the calculation of NMR spin-spin couplings in molecules containing heavy elements. We have applied this two-component quasirelativistic approach using finite perturbation theory in combination w...

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Detalles Bibliográficos
Autores principales:	Melo, Juan Ignacio, Peralta, Juan Ernesto, Scuseria, Gustavo E.
Publicado:	2005
Materias:	Density functional theory Douglas-Kroll-Hess approximation Heavy elements Quasirelativistic approach Approximation theory Hamiltonians Perturbation techniques Probability density function Nuclear magnetic resonance
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v123_n20_p_Melo http://hdl.handle.net/20.500.12110/paper_00219606_v123_n20_p_Melo
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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