Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds

In the present work, numerical results of the nuclear spin-rotation (SR) tensor in the series of compounds HX (X=H,F,Cl,Br,I) within relativistic 4-component expressions obtained by Aucar [J. Chem. Phys. 136, 204119 (2012)10.1063/1.4721627] are presented. The SR tensors of both the H and X nuclei ar...

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Detalles Bibliográficos
Autores principales:	Melo, Juan Ignacio, Giribet, Claudia Gloria, Ruiz de Azúa, Martín César
Publicado:	2013
Materias:	Correlation effect Nuclear magnetic shieldings Numerical results Quantitative result Random phase approximations Relativistic effects Relativistic electron Yield differences Approximation algorithms Chlorine compounds Magnetic shielding Molecular dynamics Relativity Spin dynamics Stereochemistry Tensors Bromine compounds
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v138_n13_p_Aucar http://hdl.handle.net/20.500.12110/paper_00219606_v138_n13_p_Aucar
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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