Gaussian basis set of double zeta quality for atoms Rb through Xe: application in non-relativistic and relativistic calculations of atomic and molecular properties

Abstract

The all-electron contracted Gaussian basis set of double zeta valence quality plus polarization functions (DZP) for the atoms from Rb to Xe is presented. The Douglas–Kroll–Hess (DKH) basis set for fourth-row elements is also reported. The original DZP basis set has been recontracted, i.e. the values of the contraction coefficients were re-optimized using the relativistic DKH Hamiltonian. This extends earlier works on segmented contracted DZ basis set for atoms H-Kr. These sets along with ab initio methods were used to calculate ionization energies of some atoms and spectroscopic constants of a sample of molecules and, then, comparison with results obtained with other basis sets was made. It was shown that experimental and benchmark bond lengths and harmonic vibrational frequencies can be reproduced satisfactorily with DZP-DKZ.

Keywords:

• DZP and DZP-DKH basis sets
• fourth-row elements
• ab initio methods
• non-relativistic and relativistic calculations
• atomic and molecular properties

Acknowledgements

We acknowledge the financial support of CNPq and FAPES (Brazilian Agencies).