INVESTIGADORES
GOMEZ sergio Santiago
artículos
Título:
Fully relativistic calculation of nuclear magnetic shieldings and indirect nuclear spin-spin couplings in group-15 and -16 hydrides
Autor/es:
GOMEZ SERGIO S., RODOLFO H. ROMERO, AUCAR GUSTAVO A.
Revista:
JOURNAL OF CHEMICAL PHYSICS
Referencias:
Año: 2002 vol. 117 p. 7942 - 7946
ISSN:
0021-9606
Resumen:
In this paper full tour component relativistic calculations of Nuclear Magnetic shieldings and Spin-Spin couplings for 15th and 16th hydrides are presented. The results are compared to its non relativistc counterpart. We have found very large relativistic effects in both parameters, specially in the 7th period hydrides. Relativistic corrections for shieldings at the heavy atom scale as Z3.2 with the atomic mass Z. Paramgentic part of the shieldings seems to be more sensitive to relativity than diamagnetic part.