Relativistic Correlating Basis Sets for Heavy Elements

重元素的相对论相关基组

• 批准号: 14540459
• 负责人: NORO Takeshi
• 金额: $ 1.79万
• 依托单位: Hokkaido University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2002
• 资助国家: 日本
• 起止时间: 2002 至 2004
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-14540459/
• 关键词: basis set; relativistic theory; model core potential; electron correlation; natural orbital; heavy elements; ランタニド元; 縮約型基底; 全電子計算; モデルポテンシャル計算; 典型元素

In this work, we developed correlating CGTF sets for heavy atoms from Cs to Ra including the Lanthanide series with considering the relativistic effect through the third-order of Douglous-Kroll approximation. A segmented contraction scheme was used for their compactness and effectiveness. The contraction coefficients and exponents of the correlating CGTFs were so determined s to minimize the difference from accurate NOs of the atoms. The present correlating sets gave more than 98% of the correlation energies calculated with the accurate NOs of the same size. When the sets were used in conjunction with MCP, the resultant correlation energies exceed 99% of those with ANOs optimized for the MCP itself. The present basis sets were used applied to molecular systems such as BiH, AuH and CeO and gave the spectroscopic constants in excellent agreement with experimental results.

在这项工作中，我们开发了相关CGTF集的重原子从Cs到Ra，包括镧系元素系列考虑相对论效应通过三阶的道格拉斯-克罗尔近似。采用分段收缩格式，使其具有紧凑性和有效性。确定了相关CGTF的收缩系数和指数，以使与原子的精确NO的差异最小化。本关联集给出了98%以上的相关能量计算与准确的NO相同的大小。当集合与MCP结合使用时，所得的相关能量超过针对MCP本身优化的ANO的99%。本基组被用于应用到分子系统，如BiH，AuH和CeO，并给出了光谱常数与实验结果非常吻合。

项目成果

Correlating basis sets for the H atom and the alkali-metal atoms From Li to Rb

H 原子和碱金属原子从 Li 到 Rb 的关联基组

• 发表时间: 2003
• 期刊: Theor.Chem.Acc. 109
• 作者: T.Noro;M.Sekiya;T.Koga
• 通讯作者: T.Koga

Relativistic correlating basis sets for the sixth-period d-block

第六周期 d 块的相对论相关基组

• 发表时间: 2004
• 期刊: J.Chem.Phys. 120
• 作者: Y.Osanai;T.Noro;E.Miyoshi;M.Sekiya;T.Koga
• 通讯作者: T.Koga

Recent Development of Relativistic Model Core Potential Method

相对论模型核心势法的最新进展

• 发表时间: 2003
• 期刊: Recent Advances in Relativistic Effects in Chemistry (World Scientific Publishing Co.Ltd, Singapore)
• 作者: E.Miyoshik;Y.Sakai;Y.Osanai;T.Noro
• 通讯作者: T.Noro

Relativistic correlating basis sets for the main group elements

主族元素的相对论相关基组

• 发表时间: 2003
• 期刊: J.Chem.Phys. 119
• 作者: T.Noro;M.Sekiya;Y.Osanai;E.Miyoshi;T.Koga
• 通讯作者: T.Koga

Relativistic correlating basis sets for the Ga-Kr, In-Xe and Tl-Rn atoms

Ga-Kr、In-Xe 和 Tl-Rn 原子的相对论相关基组

• 发表时间: 2002
• 期刊: J.Chem.Phys. 117
• 作者: Y.Osanai;T.Noro;E.Miyoshi
• 通讯作者: E.Miyoshi