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A Sternheimer-like response property of the bromine molecule: electric field dependence of the Br field gradient

Authors
Publisher
Elsevier Science & Technology
Identifiers
DOI: 10.1016/s0065-3276(08)60219-1

Abstract

Abstract The generalised polarisability describing the response to an applied field of the electric field gradient at a nucleus in Br2 is calculated ab initio. A value of 110.55 a−10 is found at the self-consistent -field level. This is about half the value derived by modelling the measured nuclear quadrupole coupling constants of theammonia-bromine complex.

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