Relativistic and electron-correlation contributions in atomic and molecular properties: benchmark calculations on Au and Au 2

Abstract

Multi-electron adjusted relativistic and nonrelativistic pseudopotential QCISD(T) calculations on Au and Au 2 using rather large basis sets have been carried out in order to obtain accurate values for relativistic changes in atomic and molecular properties. The relativistically derived results are in good agreement with experimental values. At the correlated level, the relativistic changes are predicted as follows (a minus sign denotes a relativistic increase): Au ionization potential –2.01 eV, Au electron affinity −1.07 eV, Au 2 bond distance 0.25 Å, Au 2 force constant −1.0 mdyn/Å, Au 2 dissociation energy −86 kJ/mol.