ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS
ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS
复制标题
DOI：
10.1007/bf01114537
复制
发表时间：
1990-04-01
期刊：
影响因子：
--
通讯作者：
PREUSS, H
中科院分区：
文献类型：
--
作者：
ANDRAE, D;HAUSSERMANN, U;PREUSS, H
用非相对论性和准相对论性从头算势分别取代第二行过渡元素的M（Z−28）+-芯轨道和第三行过渡元素的M（Z−60）+-芯轨道，得到了用于分子计算的优化的（8 s7 p6 d）/[6s 5 p3 d]-GTO价基组。此外，还导出了相应的自旋轨道算符。原子的激发和电离能从数值HF以及SCF赝势计算使用派生的基组不同，在大多数情况下，从相应的数值全电子结果小于0.1 eV。低能级的自旋轨道分裂与相应的全电子Dirac-Fock（DF）结果相当一致。
Nonrelativistic and quasirelativisticab initiopseudopotentials substituting the M(Z−28)+-core orbitals of the second row transition elements and the M(Z−60)+-core orbitals of the third row transition elements, respectively, and optimized (8s7p6d)/[6s5p3d]-GTO valence basis sets for use in molecular calculations have been generated. Additionally, corresponding spin-orbit operators have also been derived. Atomic excitation and ionization energies from numerical HF as well as from SCF pseudopotential calculations using the derived basis sets differ in most cases by less than 0.1 eV from corresponding numerical all-electron results. Spin-orbit splittings for lowlying states are in reasonable agreement with corresponding all-electron Dirac-Fock (DF) results.