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Accurate electric field gradients for the coinage metal chlorides using the PCNQM method
Author(s) -
Pernpointner Markus,
Schwerdtfeger Peter,
Hess Bernd A.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)76:3<371::aid-qua6>3.0.co;2-x
Subject(s) - quadrupole , electric field gradient , chemistry , relativistic quantum chemistry , valence (chemistry) , electric field , valence electron , point particle , metal , tensor (intrinsic definition) , atomic physics , electron , physics , quantum mechanics , mathematics , organic chemistry , pure mathematics
Accurate nonrelativistic and Douglas–Kroll coupled‐cluster calculations for the electric field gradients (EFG) of the coinage metal chlorides are presented using the point‐charge model for the nuclear quadrupole moment (PCNQM). It is shown that especially for gold chloride the picture‐change error does not allow for an accurate determination of the EFG by the expectation value over the EFG tensor. For AuCl relativistic effects lead to the interesting case where both the Au and Cl EFG are positive. Relativistic effects in the Cl EFGs are large especially in AuCl, which is mainly due to the relativistic change in the valence electron density. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 371–384, 2000