화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.118, No.13, 2519-2530, 2014
Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium
Small-core pseudopotentials for actinium, thorium, and protactinium have been energy-adjusted to multiconfiguration Dirac Hartree-Fock reference data based on the Dirac Coulomb Breit Hamiltonian and the Fermi nucleus model. Corresponding optimized valence basis sets of polarized valence quadruple-c quality are presented. Atomic test calculations for the first four ionization potentials show satisfactory results at both the Hartree-Fock and the multireference averaged coupled-pair functional level. Highly correlated Fock-space coupled cluster calculations demonstrate that the new pseudopotentials yield ionization potentials, which are in excellent agreement with corresponding all-electron results and experimental data. The pseudopotentials and basis sets supplement a similar set previously published for uranium.