Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data
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DOI：
10.1016/j.chemphys.2004.10.005
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发表时间：
2005-04-25
期刊：
影响因子：
2.3
通讯作者：
Stoll, H
中科院分区：
文献类型：
--
作者：
Figgen, D;Rauhut, G;Stoll, H
能量一致型的二分量相对论赝势（即标量相对论和自旋轨道（SO）势）已针对第 11 族和第 12 族原子 Cu、Zn 进行了调整；银、镉； Au、Hg，取代1s-2p；分别为 1s-3d 和 1s-4f 核心。对（近）中性原子的价能谱进行了调整，以参考数值全电子四组分多构型狄拉克-哈特里-福克（MCDHF）计算的数据，包括二电子布赖特相互作用。为了在分子计算中使用，势已通过能量优化 (12s12p9d3f2g)/[6s6p4d3f2g] 价基组进行补充。电位和基组的第一个基准应用针对相关水平上的原子激发能和 SO 分裂，以及第 11 族单卤化物和第 12 族二聚体的基态和激发态光谱特性。 (C) 2004 Elsevier B.V. 保留所有权利。
Two-component relativistic pseudopotentials (i.e., scalar-relativistic and spin-orbit (SO) potentials) of the energy-consistent variety have been adjusted for the group 11 and 12 atoms Cu, Zn; Ag, Cd; Au, Hg, replacing the 1s-2p; 1s-3d, and 1s-4f cores, respectively. The adjustment has been done for the valence-energy spectrum of (near-)neutral atoms, to reference data from numerical all-electron four-component multi-configuration Dirac-Hartree-Fock (MCDHF) calculations, including the two-electron Breit interaction. For use in molecular calculations, the potentials have been supplemented by energy-optimized (12s12p9d3f2g)/ [6s6p4d3f2g] valence basis sets. First benchmark applications of the potentials and basis sets are presented for atomic excitation energies and SO splittings at a correlated level, and for ground and excited state spectroscopic properties of group 11 monohalides and group 12 dimers. (C) 2004 Elsevier B.V. All rights reserved.