Development and Application of Electron Correlation Theory Suitable for Molecular Interaction Study

适用于分子相互作用研究的电子关联理论的发展与应用

• 批准号: 23550031
• 负责人: IWATA Suehiro
• 金额: $ 3.16万
• 依托单位: Keio University (2012-2013)Toyota Physical & Chemical Research Institute (2011)
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2011
• 资助国家: 日本
• 起止时间: 2011 至 2013
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23550031/
• 关键词: 分子間相互作用; 量子化学計算; 分子軌道理論; 水クラスター; 電荷移動相互作用; 分散相互作用; 気体関数欠損誤差; 水素結合; 基底関数欠損誤差; スピン軌道相互作用; 量子化学理論; 水素化ホウ素リチウム; 水素貯蔵化合物

The perturbation theory based on the Locally Projected Molecular Orbitals (LPMO PT) was developed to study the weak non-covalent molecular interaction. The LPMO PT successfully avoids the basis set superposition error (BSSE) by removing the orbital basis and configuration inconsistencies. Using the openMP, the time-consuming parts of the codes were parallelized, and the latest version of the code enables us to efficiently compute the binding energy of (H2O)25 with the aug-cc-pVDZ basis set. The calculated relative binding energies of the isomers of (H2O)n (n=6, 8, 13, 20 and 25) agree with those calculated with the more sophisticated and computation-demanding methods. One of the advantages of the LPMO PT is that the energy contribution from the charge-transfer and dispersion terms can be evaluated for every pair of the molecules in the large size of molecules. By utilizing these terms, the hydrogen bonded networks in water clusters are analyzed.

发展了基于局部投影分子轨道(LPMO PT)的微扰理论来研究弱非共价分子相互作用。LPMO PT通过去除轨道基团和构型不一致性，成功地避免了基组叠加误差(BSSE)。使用OpenMP将耗时的部分并行化，最新版本的程序使我们能够有效地计算(H2O)25与aug-cc-pVDZ基组的结合能。计算的(H2O)n(n=6，8，13，20和25)异构体的相对结合能与用更复杂和计算要求更高的方法计算的结果一致。LPMO PT的优点之一是，对于大尺寸分子中的每一对分子，电荷转移项和色散项的能量贡献都可以计算出来。利用这些条件，分析了水团簇中的氢键网络。

项目成果

Application of the dispersion energy correction to the third order single excitation perturbation theory based on the locally projected molecular orbitals: weak electron-donor-acceptor complexes and water clusters

基于局域投影分子轨道的色散能量校正在三阶单激发微扰理论中的应用：弱电子供体受体配合物和水团簇

• 发表时间: 2012
• 期刊: 豊田研究報告
• 作者: H.S. Kato;Y. Kiriyama;Y. Murakami;R. Saito;T. Ueba;T. Yamada;T. Munakata;Suehiro Iwata
• 通讯作者: Suehiro Iwata

Absolutely local occupied and excited molecular orbitals in the 3rd order single excitation perturbation theory for molecular interaction

分子相互作用三阶单激发微扰理论中的绝对局域占据和激发分子轨道

• DOI: 10.1021/jp101483t
• 发表时间: 2010
• 期刊: J. Phys. Chem. A
• 影响因子: 2.9
• 作者: 石田豊和;白土東子;成松久;久保田智巳;Suehiro Iwata
• 通讯作者: Suehiro Iwata

ICl 分子の光解離過程における量子干渉効果

ICl分子光解过程中的量子干涉效应

• 发表时间: 2013
• 作者: 松岡貴英;藪下聡
• 通讯作者: 藪下聡

Efficient BSSE-free Molecular Orbital Theory with Dispersion Correction

具有色散校正的高效无 BSSE 分子轨道理论

• 发表时间: 2013
• 作者: Xu Liang;Soji Shimizu;Nagao Kobayashi;Suehiro Iwata
• 通讯作者: Suehiro Iwata

The analysis of hydrogen bonding networks in several isomers of (H2O)11 by the charge-tranfer and dispersion energies

通过电荷转移和分散能分析 (H2O)11 几种异构体中的氢键网络

• 发表时间: 2012
• 作者: Suehiro Iwata;Pradipta Bandyopadhyay;Sotiris S. Xantheas
• 通讯作者: Sotiris S. Xantheas