- 作者: --
- 作者服務機構: Institut fur Theoretische Chemie, Universitat zu Koln, Greinstr. 4, D-50939 Koln, Germany
- 中文摘要: The generation of two-component relativistic energy-consistent small-core ab initio pseudopotentials based on multi-configuration all-electron Dirac-Hartree-Fock reference data is briefly described for the 3d-transition metals Sc to Ni. The one-component scalar-relativistic pseudopotentials generated by averaging over spin are tested in large-scale correlated calculations for atomic excitation and ionization energies using even-tempered uncontracted 25s20p15d10f8g6h valence basis sets. Comparision to experimental data demonstrates the accuracy of the pseudopotentials. In addition, preliminary results of a molecular calibration study for the spectroscopic constants of ScO in its 2S+ ground state are presented (Re = 1.666 A, De ? 6.94 – 7.02 eV, we = 984 cm-1) and confirm the good transferability of the atom-adjusted pseudopotentials to a molecular environment.
- 英文摘要: --
- 中文關鍵字: 3d-Transition metals; Pseudopotentials; Scandium monoxide; Spectroscopic constants.
- 英文關鍵字: --