The generalised polarisabilities describing the response to an applied field of the electric field gradients at the nuclei of BrCl are calculated ab initio using the correlated CCSD(T) method with relativistic corrections estimated by the Douglas-Kroll 'no-pair' model. The magnitudes of 86.9 and 42.
The nuclear quadrupole moment of Li: Refined calculations of electric field gradients in LiH, LiF, and LiCl
โ Scribed by Miroslav Urban; Andrzej J. Sadlej
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 589 KB
- Volume
- 173
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
A series of hi&-level correlated calculations of the electric field gradient at the ti nucleus have been performed for LiH, LiF, and LiCl. The present results lead to a refined "molecular" value of the nuclear quadrupole moment of'Li, Q( 'Li) = -4.01 e fm' which is in excellent agreement with the most recent result ( -4.03 k 0.06 e fm') derived from the nuclear scattering data.
๐ SIMILAR VOLUMES
Ground-staterotational spectra ofthe isotopomers (CH,)9'4N...HFand (CH,),'4N...DFofthe trimethylamine-hydrogen fluoride dimer have been analysed to give spectroscopic constants, including the 14N and D nuclear quadrupole coupling constants, x0.( "'N) and x,~( D), respectively. The changes of these c