Four-component relativistic configuration-interaction calculation using the reduced frozen-core approximation
Four-component relativistic configuration-interaction calculation using the reduced frozen-core approximation
复制标题
使用简化的冻结核心近似的四分量相对论配置相互作用计算
DOI：
10.1063/1.1476694
复制
发表时间：
2002
期刊：
影响因子：
--
通讯作者：
O. Matsuoka
中科院分区：
文献类型：
--
作者：
Y. Watanabe;O. Matsuoka
简化冻结核近似（RFCA）是冻结核近似的一种。在我们之前的研究中[J]。化学。我们发现，与全电子和通常的FCA计算相比，使用RFCA的dirac - fock - roothan计算具有一些理想的特征。在这项研究中，除了这些特征外，我们还发现它们也描述了未占据轨道和已占据轨道。我们开发了一个完全相对论的多参考配置相互作用（CI）程序，该程序结合了RFCA的这些特性，并报告了ThO和AuH的CI计算。计算的光谱常数与实验值吻合较好。
The reduced frozen-core approximation (RFCA) is a kind of frozen-core approximation (FCA). In our previous study [J. Chem. Phys. 109, 8182 (1998)], we found that Dirac–Fock–Roothaan calculations using RFCA had some desirable features compared to the all-electron and usual FCA calculations. In this study, in addition to these features, we found that they also describe well unoccupied as well as occupied orbitals. We developed a fully relativistic multireference configuration-interaction (CI) program that incorporates these features of RFCA, and report CI calculations for ThO and AuH. The calculated spectroscopic constants agree well with experimental values.