- 作者: 曹曉燕
- 作者服務機構: Institut fur Theoretische Chemie, Universitat zu Koln, D-50939, Germany
- 中文摘要: The optimization of generalized contracted Gaussian (14s13p10d8f6g)/[6s6p5d4f3g] atomic natural orbital valence basis sets for relativistic energy-consistent small-core lanthanide and actinide pseudopotentials of the Stuttgart-Bonn variety is described. Corresponding Gaussian valence basis sets using a segmented contraction scheme (14s13p10d8f6g)/[10s8p5d4f3g] for lanthanides and (14s13p10d8f6g)/[10s9p5d4f3g] for actinides are also discussed. The basis sets have been proven to be stable and reliable by atomic and molecular calibration studies. Application to the electronic ground states of some selected homonuclear lanthanide dimers shows that the derived molecular constants are the best theoretical estimates available at present and have a satisfactory agreement with experimental data. Remaining discrepancies in the vibrational constants of La2, Ce2 and Pr2 are shown to be probably related to quite large Ar-matrix shifts.
- 英文摘要: --
- 中文關鍵字: Lanthanides; Actinides; Basis sets; Pseudopotentials; Ionization potentials; Spectroscopic constants; Lanthanide dimer.
- 英文關鍵字: --