Please use this identifier to cite or link to this item:
https://ah.lib.nccu.edu.tw/handle/140.119/63541
題名: | The quantified NTO analysis for the electronic excitations of molecular many-body systems | 作者: | 郭光宇 Li, Jian-Hao ; Chai, Jeng-Da ; Guo, Guang-Yu ; Hayashi, Michitoshi |
貢獻者: | 應物所 | 日期: | 2011 | 上傳時間: | 24-Jan-2014 | 摘要: | We show that the origin of electronic transitions of molecular many-body systems can be investigated by a quantified natural transition orbitals (QNTO) analysis and the electronic excitations of the total system can be mapped onto a standard orbitals set of a reference system. We further illustrate QNTO on molecular systems by studying the origin of electronic transitions of DNA moiety, thymine and thymidine. This QNTO analysis also allows us to assess the performance of various functionals used in time-dependent density functional response theory. | 關聯: | Chemical Physics Letters, 514(4-6), 362-367 | 資料來源: | http://dx.doi.org/10.1016/j.cplett.2011.08.066 | 資料類型: | article | DOI: | http://dx.doi.org/10.1016/j.cplett.2011.08.066 |
Appears in Collections: | 期刊論文 |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
362367.pdf | 337.87 kB | Adobe PDF2 | View/Open |
Items in NCCU Academic Hub are protected by copyright, with all rights reserved, unless otherwise indicated.