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Electronic Structure and Moessbauer Hyperfine Interactions of Au (I) Compounds

机译：au（I）化合物的电子结构和moessbauer超精细相互作用

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The electronic structure of the linear Au(I) complexes (AuX sub 2 ) exp -1 , where X=CN, Cl, and F has been studied in the self-consistent one-electron statistical exchange model. The relative importance of gold 5d, 6s, and 6p states in chemical bonding and for hyperfine interactions is examined, using an LCAO decomposition of the molecular eigenstates. The variation of the isomer shift and quadrupole splitting of exp 197 Au with covalency is studied theoretically. The effect of pressure on these hyperfine interactions for K(Au(CN) sub 2 ) is investigated by considering different interatomic distances. In this latter case, the main discrepancies with respect to experiment found are believed to arise from bonding with exterior atoms. Relativistic effects are briefly explored by comparison of Dirac-Slater relativistic and non-relativistic results for the cyanide anion. (Atomindex citation 13:643009)

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