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ファイル | 記述 | サイズ | フォーマット | |
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5.0092834.pdf | 4.18 MB | Adobe PDF | 見る/開く |
タイトル: | Extraction of local spin-coupled states by second quantized operators |
著者: | Nakatani, Kaho Higashi, Masahiro https://orcid.org/0000-0001-9829-389X (unconfirmed) Sato, Hirofumi https://orcid.org/0000-0001-6266-9058 (unconfirmed) |
著者名の別形: | 中谷, 佳萌 東, 雅大 佐藤, 啓文 |
発行日: | 7-Jul-2022 |
出版者: | AIP Publishing |
誌名: | The Journal of Chemical Physics |
巻: | 157 |
号: | 1 |
論文番号: | 014112 |
抄録: | We present a methodology for analyzing chemical bonds embedded in the electronic wave function of molecules, especially in terms of spin correlations or so-called “local spin.” In this paper, based on biorthogonal second quantization, the spin correlation functions of molecules are naturally introduced, which enables us to extract local singlet and local triplet elements from the wave function. We also clarify the relationship between these spin correlations and traditional chemical concepts, i.e., resonance structures. Several chemical reactions, including the intramolecular radical cyclization and the formation of preoxetane, are demonstrated to verify the analysis method numerically. |
著作権等: | © 2022 Author(s). Published under an exclusive license by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in ['The Journal of Chemical Physics', 157, 014112 (2022)] and may be found at https://aip.scitation.org/doi/abs/10.1063/5.0093095. The full-text file will be made open to the public on 07 July 2023 in accordance with publisher's 'Terms and Conditions for Self-Archiving'. |
URI: | http://hdl.handle.net/2433/275820 |
DOI(出版社版): | 10.1063/5.0092834 |
PubMed ID: | 35803792 |
出現コレクション: | 学術雑誌掲載論文等 |
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