IMIT   21220
INSTITUTO DE MODELADO E INNOVACION TECNOLOGICA
Unidad Ejecutora - UE
artículos
Título:
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
Autor/es:
I. AGUSTIN AUCAR; SERGIO S. GOMEZ; JUAN I. MELO; CLAUDIA C. GIRIBET; MARTIN C. RUIZ DE AZUA
Revista:
JOURNAL OF CHEMICAL PHYSICS
Editorial:
AMER INST PHYSICS
Referencias:
Lugar: New York; Año: 2013 vol. 138 p. 134107 - 134116
ISSN:
0021-9606
Resumen:
In the present work numerical results of the spin-rotation (SR) tensor in the series of compounds HX (X=H,F,Cl,Br,I) within relativistic 4-component expressions obtained in Ref.[J. Chem. Phys. 136, 204119 (2012)] are presented. The SR tensors of both the H and X nuclei are discussed. Calculations were carried out within the relativistic Linear Response formalism at the Random Phase Approximation (RPA) with the DIRAC program. For the halogen nucleus X, correlation effects on the non relativistic values are shown to be of similar magnitude and opposite sign to relativistic effects. For the light H nucleus, by means of the linear response within the elimination of the small component (LRESC) approach it is shown that the whole relativistic effect is given by the spin-orbit operator combined with the Fermi contact operator. Comparison of ?best estimate? calculated values with experimental results yield differences smaller than 2 − 3% in all cases. The validity of ?Flygare?s relation? linking the SR tensor and the NMR nuclear magnetic shielding tensor in the present series of compounds is analyzed.