| dc.contributor | 應物所 | en_US |
| dc.creator (作者) | 郭光宇 | zh_TW |
| dc.creator (作者) | Li, Jian-Hao ; Chai, Jeng-Da ; Guo, Guang-Yu ; Hayashi, Michitoshi | en_US |
| dc.date (日期) | 2011.10 | en_US |
| dc.date.accessioned | 24-Jan-2014 12:37:57 (UTC+8) | - |
| dc.date.available | 24-Jan-2014 12:37:57 (UTC+8) | - |
| dc.date.issued (上傳時間) | 24-Jan-2014 12:37:57 (UTC+8) | - |
| dc.identifier.uri (URI) | http://nccur.lib.nccu.edu.tw/handle/140.119/63541 | - |
| dc.description.abstract (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. | en_US |
| dc.format.extent | 345977 bytes | - |
| dc.format.mimetype | application/pdf | - |
| dc.language.iso | en_US | - |
| dc.relation (關聯) | Chemical Physics Letters, 514(4-6), 362-367 | en_US |
| dc.source.uri (資料來源) | http://dx.doi.org/10.1016/j.cplett.2011.08.066 | en_US |
| dc.title (題名) | The quantified NTO analysis for the electronic excitations of molecular many-body systems | en_US |
| dc.type (資料類型) | article | en |
| dc.identifier.doi (DOI) | 10.1016/j.cplett.2011.08.066 | en_US |
| dc.doi.uri (DOI) | http://dx.doi.org/10.1016/j.cplett.2011.08.066 | en_US |
