ausing the (6s6p3d1f)/4s4p3d1f contraction basis set
for Xe , the (12s12p9d3f2g) / [6s6p4d3f2g] contraction basis set for
Cu, Ag and Au ,and the aug- cc-pVTZ basis set for He, Ne and Ar.busing the aug-cc-pVQZ basis set for He, Ne and Ar and
the small-core relativistic pseudopotentials ECP28MDF for
Xe.c in AuHe42+.d in AuNe42+.e in AuAr42+.f in AuXe42+.g in AgHe42+.h in AgNe42+.i in AgAr42+.k in CuHe42+.l in CuNe42+.m in CuAr42+.n the large-core relativistic pseudopotentialsECP46 MWB for Xe.
Table 2. Theoretically predicted and Experimentally obtained
Equilibrium Distances (in A) for at Various Levels of Theory