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Electric field gradients and quadrupole coupling constants calculated from numerical hartree-fock wave functions

โœ Scribed by Gulzari Malli; Charlotte Froese


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
276 KB
Volume
1
Category
Article
ISSN
0020-7608

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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.