Molecular orbital theories for removing the basis set superposition error in the molecular interaction energy and the application to the study on the molecular clusters

消除分子相互作用能基组叠加误差的分子轨道理论及其在分子团簇研究中的应用

• 批准号: 17550012
• 负责人: IWATA Suehiro
• 金额: $ 2.54万
• 依托单位: Hiroshima University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2005
• 资助国家: 日本
• 起止时间: 2005 至 2007
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-17550012/
• 关键词: Non-orthogonal molecular orbital; Hartree-Fock Conditions; Locally projected molecular orbital; Perturbation expansion; Basis set superposition error; Electronic Correlation; Local excited orbital; Excess electron; エレクトライド

1) Without the orthogonal constraint, the high-spin restricted Hartree-Fock equation is derived By imposing the to of the occupied molecular orbitals on each molecule which constitutes a molecular cluster, the variational condition for the locally projected restricted Hartree-Fock is obtained. The computer code was developed. The cede for the closed shell duster was improved.2) The 3rd and 4th order perturbation theory within the single excitations is developed, and the method was tested The interaction energy evaluated by the 3rd order single excitation perturbation (3^<rd> SPT) is very close to that of the counterpoise corrected Hartree-Fock, if the excited molecular orbitals are properly chosen.3) A new type of neutral duster having an excess electron was computationally herd. The dusters M(HF)_n(M=Li,Na,K) are studied with UHF MP2/6-311++G(d,p) level of theory. For n□3, an electron is ejected from the metal atom and is trapped under the electrostatic field created by HF molecules. This is a typical example that an excess electron is caught under the multiple dipole moments. The duster Main might be a candidate of the molecular unit of a new electride.

1）在没有正交约束的情况下，推导出高自旋受限Hartree-Fock方程通过将占据分子轨道的to强加到构成分子团簇的每个分子上，得到局部投影受限Hartree-Fock方程的变分条件。改进了闭壳除尘器的计算机程序。2)建立了单激励下的三阶和四阶微扰理论,并对该方法进行了测试。如果正确选择激发分子轨道，三阶单激发扰动 (3^<rd> SPT) 非常接近地网校正 Hartree-Fock 的扰动。 3) 通过计算计算出一种具有过量电子的新型中性掸子。以UHF MP2/6-311++G(d,p)水平的理论研究了簇群M(HF)_n(M=Li,Na,K)。从金属原子中弹出并被 HF 分子产生的静电场捕获，这是一个典型的例子，在多个偶极矩下捕获了多余的电子，除尘器主可能是新电子化合物分子单元的候选者。 。

项目成果

Single Fock Method for Locally Projected Molecular Orbitals

局部投影分子轨道的单福克方法

• 发表时间: 2005
• 作者: Suehiro;Iwata
• 通讯作者: Iwata

局所展開分子軌道法による2次摂動展開の性能

使用局部展开分子轨道法进行二阶微扰展开的性能

• 发表时间: 2006
• 作者: Dong-Xia Zhao;Suehiro Iwata and Misako Aida;岩田末廣
• 通讯作者: 岩田末廣

Ab initio MO and QM/MM studies on hydration of nucleic acid bases

核酸碱基水合的从头开始 MO 和 QM/MM 研究

• 发表时间: 2007
• 作者: Dong-Xia Zhao;Suehiro Iwata and Misako Aida;Suehiro Iwata;岩田末廣;岩田末廣;Suehiro Iwata;Suehiro Iwata
• 通讯作者: Suehiro Iwata

Electron-Hydrogen Bond : Mechanism of Stabilizing an Excess Electron

电子-氢键：稳定多余电子的机制

• 发表时间: 2005
• 作者: Suehiro;Iwata
• 通讯作者: Iwata

The binding energy of the electron-hydrogen bonds: Estimation by the perturbation expansion based on the locally projected open shell molecular orbital theory

电子-氢键的结合能：基于局部投影开壳分子轨道理论的微扰展开估计

• 发表时间: 2005
• 作者: Suehiro;Iwata;Suehiro Iwata
• 通讯作者: Suehiro Iwata