期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 117, 期 4, 页码 473-481出版社
SPRINGER
DOI: 10.1007/s00214-006-0180-7
关键词
actinides; pseudopotentials; valence basis sets; actinide(III) monohydrates; actinide trifluorides
Quasirelativistic energy-consistent 5f-in-core pseudopotentials modelling trivalent actinides, corresponding to a near-integral 5f(n) occupation (n = 0-14 for Ac-Lr), have been generated. Energy-optimized (6s5p4d), (7s6p5d), and (8s7p6d) primitive valence basis sets contracted to polarized double to quadruple zeta quality as well as 2f1g correlation functions have been derived. Corresponding smaller basis sets (4s4p3d), (5s5p4d), and (6s6p5d) suitable for calculations on actinide(III) ions in crystalline solids form subsets of these basis sets designed for calculations on neutral molecules. Results of Hartree-Fock test calculations for actinide(III) monohydrates and actinide trifluorides show a satisfactory agreement with corresponding calculations using 5f-in-valence pseudopotentials. Even in the beginning of the actinide series, where the 5f shell is relatively diffuse, only quite acceptable small deviations occur as long as the 5f-shell does not participate significantly in covalent bonding.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据