Development and Application of Electron Correlation Theory Suitable for Molecular Interaction Study
| Project/Area Number |
23550031
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Keio University (2012-2013)
Toyota Physical & Chemical Research Institute (2011) |
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Principal Investigator |
IWATA Suehiro 慶應義塾大学, 理工学部, 教授 (20087505)
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| Co-Investigator(Kenkyū-buntansha) |
MATSUZAWA Hidenori 千葉工業大学, 工学部, 教授 (30260847)
YABUSHITA Satoshi 慶應義塾大学, 理工学部, 教授 (50210315)
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| Project Period (FY) |
2011 – 2013
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| Project Status |
Completed (Fiscal Year 2013)
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| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2013: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2012: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2011: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Keywords | 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 |
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| Research Abstract |
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.
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Report
(4 results)
Research Products
(83 results)
