Digitale Medien
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
114 (2001), S. 10389-10395
ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
In this work we investigate different approaches for calculating electric field gradients in order to provide accurate theoretical values for the nuclear quadrupole moments (NQM) for aluminum and gallium. Electron correlation is included in a fully four-component framework at the CCSD(T) level. The resulting NQM for 27Al (146.0±0.4 mb) is in good agreement with earlier work, while the value for 69Ga (171±2 mb) is higher than suggested on basis of previous molecular calculations. © 2001 American Institute of Physics.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.1374576
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