Theoretical Investigation of Molecular Properties of the First Excited State of the Thiophenoxyl Radical

doi:10.1021/jp805045s

完整後設資料紀錄

DC 欄位	值	語言
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.date.accessioned	2014-12-08T15:10:37Z	-
dc.date.available	2014-12-08T15:10:37Z	-
dc.date.issued	2008-11-27	en_US
dc.identifier.issn	1089-5639	en_US
dc.identifier.uri	http://dx.doi.org/10.1021/jp805045s	en_US
dc.identifier.uri	http://hdl.handle.net/11536/8130	-
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.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
dc.identifier.doi	10.1021/jp805045s	en_US
dc.identifier.journal	JOURNAL OF PHYSICAL CHEMISTRY A	en_US
dc.citation.volume	112	en_US
dc.citation.issue	47	en_US
dc.citation.spage	11998	en_US
dc.citation.epage	12006	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.identifier.wosnumber	WOS:000261056300006	-
dc.citation.woscount	7	-
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