Abstract
Relativistic effects on covalent bonding, in particular the role of individual valence atomic orbitals, have been investigated for diatomic (AuH and Pb 2 ) and hexafluoride (XF 6 : X=S, Se, Mo, Ru, Rh, Te, W, Re, Os, Ir, Pt, Po, Np, U and Pu) molecules, by analysis of bond overlap population using both nonrelativistic and relativistic DV-Xα molecular orbital methods. The contributions of valence atomic orbitals to the relativistic effects on covalent bonding for the molecules are clarified. The present approach is applied to interpret the physical picture of the relativistic effects on bond length of the AuH molecule. The origin of the relativistic bond-length contraction is discussed in comparison with previously reported results obtained by bonding energy calculations.
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