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The quadrupole moment of the As nucleus from molecular microwave data and calculated relativistic electric field gradients

✍ Scribed by Lukáš Demovič; Vladimir Kellö; Andrzej J. Sadlej


Book ID
108109234
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
181 KB
Volume
498
Category
Article
ISSN
0009-2614

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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 mo

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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.