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DCフィールド | 値 | 言語 |
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dc.contributor.author | Nakatani, Kaho | en |
dc.contributor.author | Higashi, Masahiro | en |
dc.contributor.author | Fukuda, Ryoichi | en |
dc.contributor.author | Sato, Hirofumi | en |
dc.contributor.alternative | 中谷, 佳萌 | ja |
dc.contributor.alternative | 東, 雅大 | ja |
dc.contributor.alternative | 福田, 良一 | ja |
dc.contributor.alternative | 佐藤, 啓文 | ja |
dc.date.accessioned | 2022-01-24T23:29:17Z | - |
dc.date.available | 2022-01-24T23:29:17Z | - |
dc.date.issued | 2021-09 | - |
dc.identifier.uri | http://hdl.handle.net/2433/267546 | - |
dc.description.abstract | The resonance theory is still very useful in understanding the valence electron structure. However, such a viewpoint is not usually obtained by general-purpose quantum chemical calculations, instead requires rather special treatment such as valence bond methods. In this study, we propose a method based on second quantization to analyze the results obtained by general-purpose quantum chemical calculations from the local point of view of electronic structure and analyze diazadiboretidine and the tautomerization of formamide. This method requires only the “PS”-matrix, consisting of the density matrix (P-matrix) and overlap matrix, and can be computed with a comparable load to that of Mulliken population analysis. A key feature of the method is that, unlike other methods proposed so far, it makes direct use of the results of general-purpose quantum chemical calculations. | en |
dc.language.iso | eng | - |
dc.publisher | Wiley | en |
dc.rights | This is the peer reviewed version of the following article: [Nakatani, K., Higashi, M., Fukuda, R., Sato, H., J Comput Chem 2021, 42( 23), 1662– 1669.], which has been published in final form at https://doi.org/10.1002/jcc.26703. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited. | en |
dc.rights | The full-text file will be made open to the public on 10 June 2022 in accordance with publisher's 'Terms and Conditions for Self-Archiving'. | en |
dc.rights | This is not the published version. Please cite only the published version. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 | en |
dc.subject | electronic structure | en |
dc.subject | linear combination of atomic orbital | en |
dc.subject | resonance theory | en |
dc.subject | second quantized operator | en |
dc.title | An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine | en |
dc.type | journal article | - |
dc.type.niitype | Journal Article | - |
dc.identifier.jtitle | Journal of Computational Chemistry | en |
dc.identifier.volume | 42 | - |
dc.identifier.issue | 23 | - |
dc.identifier.spage | 1662 | - |
dc.identifier.epage | 1669 | - |
dc.relation.doi | 10.1002/jcc.26703 | - |
dc.textversion | author | - |
dc.identifier.pmid | 34114237 | - |
dcterms.accessRights | open access | - |
datacite.date.available | 2022-06-10 | - |
datacite.awardNumber | 20H04813 | - |
datacite.awardNumber | 17H03009 | - |
datacite.awardNumber | 20J23328 | - |
datacite.awardNumber.uri | https://kaken.nii.ac.jp/grant/KAKENHI-PUBLICLY-20H04813/ | - |
datacite.awardNumber.uri | https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-17H03009/ | - |
datacite.awardNumber.uri | https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-20J23328/ | - |
dc.identifier.pissn | 0192-8651 | - |
dc.identifier.eissn | 1096-987X | - |
jpcoar.funderName | 日本学術振興会 | ja |
jpcoar.funderName | 日本学術振興会 | ja |
jpcoar.funderName | 日本学術振興会 | ja |
jpcoar.awardTitle | 反応環境に着目したハイブリッド触媒反応の分子論的機構解明 | ja |
jpcoar.awardTitle | 溶液内の遷移金属錯体・クラスターの安定性とダイナミックスに関する講究 | ja |
jpcoar.awardTitle | 金属錯体集積系の電子状態とその転移に関する量子化学 | ja |
出現コレクション: | 学術雑誌掲載論文等 |
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