Ionization potentials of Zn, Cd, Hg and dipole polarizabilities of Zn+, Cd+, Hg+: correlation and relativistic effects

The ionization potentials (IPs) of the group IIB metals and the electric di pole polarizabilities of their positively charged ions were calculated usin g the relativistic one-component spin averaged Douglas-Kroll (DK) no pair a pproximation combined with the CCSD(T) treatment of the electron correlatio n. Ionization potentials 9.393 (9.394) eV for Zn and 8.941 (8.993) eV for C d agree with experimental values (in parentheses) excellently and the IP fo r Hg, 10.362 (10.437) eV agrees with experiment reasonably well. The three factors that can affect the accuracy, i.e. basis set effects, electron corr elation and relativistic effects, were carefully examined. (C) 1999 Elsevie r Science B.V. All rights reserved.