完整後設資料紀錄
DC 欄位 | 值 | 語言 |
---|---|---|
dc.contributor.author | Xu, Chao | en_US |
dc.contributor.author | Yu, Le | en_US |
dc.contributor.author | Zhu, Chaoyuan | en_US |
dc.contributor.author | Yu, Jianguo | en_US |
dc.date.accessioned | 2015-12-02T02:59:39Z | - |
dc.date.available | 2015-12-02T02:59:39Z | - |
dc.date.issued | 2015-10-22 | en_US |
dc.identifier.issn | 1089-5639 | en_US |
dc.identifier.uri | http://dx.doi.org/10.1021/acs.jpca.5b06166 | en_US |
dc.identifier.uri | http://hdl.handle.net/11536/128403 | - |
dc.description.abstract | 6SA-CASSCF(10, 10) /6-31G (d, p) and MRCl/cc-pVDZ methods were performed to probe photoisomerization reaction mechanisms of o-nitrophenol. Two low-lying singlet electronic states (S-0 and S-1) and two low-lying triplet electronic states (T-1 and T-2) were found to weave an intersystem crossing network in which a dominant stepwise photoisomerization provides a very efficient reaction pathway; the reaction takes place in the wide region of crossing seam-surface woven by S-1 and T-1 states first, followed by T-1 and S-0 states. Both intersystem crossing regions show strong spin orbital coupling in the order of 40 wavenumbers. All nitro and aci-nitro isomers and transition states on four electronic potential energy surfaces are calculated along with analysis of both dominant and subdominant relaxation pathways, especially weak spin-orbital coupling (similar to 10 wavenumbers) between T-2 and S-1 states and effective conical intersection between T-2 and T-1 states opening a new relaxation pathway S-1 -> T-2 -> T-1. | en_US |
dc.language.iso | en_US | en_US |
dc.title | Photoisomerization Reaction Mechanisms of o-Nitrophenol Revealed by Analyzing Intersystem Crossing Network at the MRCI Level | en_US |
dc.type | Article | en_US |
dc.identifier.doi | 10.1021/acs.jpca.5b06166 | en_US |
dc.identifier.journal | JOURNAL OF PHYSICAL CHEMISTRY A | en_US |
dc.citation.volume | 119 | en_US |
dc.citation.issue | 42 | en_US |
dc.citation.spage | 10441 | en_US |
dc.citation.epage | 10450 | en_US |
dc.contributor.department | 應用化學系分子科學碩博班 | zh_TW |
dc.contributor.department | Institute of Molecular science | en_US |
dc.identifier.wosnumber | WOS:000363916800001 | en_US |
dc.citation.woscount | 0 | en_US |
顯示於類別: | 期刊論文 |