Theoretical Investigation of Molecular Properties of the First Excited State of the Thiophenoxyl Radical
| dc.citation.epage | 12006 | en_US |
| dc.citation.issue | 47 | en_US |
| dc.citation.spage | 11998 | en_US |
| dc.citation.volume | 112 | en_US |
| dc.citation.woscount | 7 | |
| dc.contributor.author | Cheng, Chi-Wen | en_US |
| dc.contributor.author | Lee, Yuan-Pern | en_US |
| dc.contributor.author | Witek, Henryk A. | en_US |
| dc.contributor.department | 應用化學系 | zh_TW |
| dc.contributor.department | 應用化學系分子科學碩博班 | zh_TW |
| dc.contributor.department | Department of Applied Chemistry | en_US |
| dc.contributor.department | Institute of Molecular science | en_US |
| dc.date.accessioned | 2014-12-08T15:10:37Z | |
| dc.date.available | 2014-12-08T15:10:37Z | |
| dc.date.issued | 2008-11-27 | en_US |
| dc.description.abstract | Accurate ab initio study of the lowest excited state (A (2)B(2)) of the thiophenoxyl radical is presented. The calculated equilibrium geometries, excitation energies, and harmonic vibrational frequencies show that the A (2)B(2) <- X (2)B(1) excitation in C(6)H(5)S has different characteristics than the analogous transition in the phenoxyl radical. Vertical excitation energies for other low-lying (<4.5 eV) excited states of the thiophenoxyl radical are also presented and compared with available experimental data. | en_US |
| dc.identifier.doi | 10.1021/jp805045s | en_US |
| dc.identifier.issn | 1089-5639 | en_US |
| dc.identifier.journal | JOURNAL OF PHYSICAL CHEMISTRY A | en_US |
| dc.identifier.uri | http://dx.doi.org/10.1021/jp805045s | en_US |
| dc.identifier.uri | https://ir.lib.nycu.edu.tw/handle/11536/8130 | |
| dc.identifier.wosnumber | WOS:000261056300006 | |
| dc.language.iso | en_US | en_US |
| dc.title | Theoretical Investigation of Molecular Properties of the First Excited State of the Thiophenoxyl Radical | en_US |
| dc.type | Article | en_US |