从钙到镭的碱土金属元素的相对论小核能量一致赝势
Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra.
作者信息
Lim Ivan S, Stoll Hermann, Schwerdtfeger Peter
机构信息
Quantum and Computational Chemistry Laboratory, Department of Chemistry, Korea Advanced Institute of Science and Technology, 373-1 Guseong-dong, Yuseong-gu, Daejoen 305-701, Republic of Korea.
出版信息
J Chem Phys. 2006 Jan 21;124(3):034107. doi: 10.1063/1.2148945.
PMID:16438567
Abstract
Small-core ten-valence electron energy-consistent scalar- and two-component relativistic pseudopotentials for the alkaline-earth elements from Ca to Ra are presented. The accuracy and reliability of these pseudopotentials are discussed in terms of their ability to reproduce all-electron calculated and experimental dipole polarizabilities and ionization potentials.
摘要
本文给出了从钙到镭的碱土金属元素的小核十价电子能量一致标量和二分量相对论赝势。根据这些赝势再现全电子计算和实验偶极极化率及电离势的能力，讨论了其准确性和可靠性。
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