Zeng Tao, Klobukowski Mariusz
Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2, Canada.
J Chem Phys. 2009 May 28;130(20):204107. doi: 10.1063/1.3142102.
Four model core potentials (MCPs) for gold were developed using results from the third-order Douglas-Kroll-Hess relativistic all-electron calculations. The MCPs were developed with four different valence spaces, ranging from the 5p, 5d, and 6s orbitals to 5s, 4f, 5p, 5d, and 6s orbitals. The new MCPs were applied in the calculations of atomic properties and potential energy curves of AuH and Au(2). Results indicate that the 4f orbital may be excluded but the 5s orbital must be included in the valence space because of the importance of 5s-6s electron correlation. The model core potential that has the valence space comprising the 5s, 5p, 5d, and 6s orbitals is considered to be the most accurate and efficient of these new potentials.
利用三阶道格拉斯-克罗尔-赫斯相对论全电子计算结果，开发了四种金的模型核心势（MCP）。这些MCP是用四个不同的价层空间开发的，范围从5p、5d和6s轨道到5s、4f、5p、5d和6s轨道。新的MCP被应用于AuH和Au(2)的原子性质和势能曲线的计算。结果表明，由于5s-6s电子关联的重要性，4f轨道可以排除，但5s轨道必须包含在价层空间中。具有由5s、5p、5d和6s轨道组成的价层空间的模型核心势被认为是这些新势中最准确和最有效的。
