Model potentials for molecular calculations. I. The sd‐MP set for transition metal atoms Sc through Hg
Model potentials for molecular calculations. I. The sd‐MP set for transition metal atoms Sc through Hg
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DOI：
10.1002/jcc.540080304
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发表时间：
--
影响因子：
3
通讯作者：
Y. Sakai;E. Miyoshi;M. Klobukowski;S. Huzinaga
中科院分区：
文献类型：
--
作者：
Y. Sakai;E. Miyoshi;M. Klobukowski;S. Huzinaga
模型势参数和价轨道生成的过渡金属原子Sc通过Hg。只有nd和（n + 1）s价电子被明确处理，其余电子的影响被模型势取代。为了简洁起见，它们可以被称为SD-MP。主要的相对论效应被纳入科万和格里芬的准相对论Hartree-Fock（QRHF）方法的第二和第三过渡金属原子的水平。确定模型势参数和价轨道，以重现Hartree-Fock参考计算的数值结果。所得到的价轨道具有内节结构。模型势方法可以平衡地描述原子的s2 dn-1、sdn和dn + 1组态。极化函数也被产生用于分子计算。
Model potential parameters and valence orbitals were generated for the transition metal atoms Sc through Hg. Only the nd and (n + 1)s valence electrons were treated explicitly and the effects of the remaining electrons were replaced by model potentials. For brevity they may be called sd‐MPs. Major relativistic effects were incorporated on the level of Cowan and Griffin's quasirelativistic Hartree‐Fock (QRHF) method for the second and third transition metal atoms. The model potential parameters and valence orbitals were determined so as to reproduce the results of the numerical Hartree‐Fock reference calculations. The obtained valence orbitals have inner nodal structure. The model potential method can yield a balanced description of the s2dn–1, sdn, and dn + 1 configurations of the atoms. The polarization functions were also generated for the use in molecular calculations.