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Ab initio Calculations on the (ClAuPH 3 ) 2 Dimer with Relativistic Pseudopotential: Is the “Aurophilic Attraction” a Correlation Effect?
Author(s) -
Pyykkö Pekka,
Zhao Yongfang
Publication year - 1991
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199106041
Subject(s) - pseudopotential , dimer , ab initio , attraction , range (aeronautics) , relativistic quantum chemistry , hartree–fock method , physics , chemistry , molecular physics , materials science , atomic physics , quantum mechanics , nuclear magnetic resonance , linguistics , philosophy , composite material
The strength and range of the empirically found Auċ Au interaction is reproduced if correlation effects are considered in calculations performed for the dimer (ClAuPH 3 ) 2 in the three arrangements AC. However, C remains repulsive. The electrostatic interactions between the monomers dominate at the Hartree–Fock level.