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dc.contributor.authorXu Xiao-Yan
dc.contributor.author许小燕
dc.contributor.authorLi Shu-Jin
dc.contributor.author李淑瑾
dc.contributor.authorWu De-Yin
dc.contributor.author吴德印
dc.contributor.authorGu Ren-Ao
dc.contributor.author顾仁敖
dc.date.accessioned2011-06-07T13:23:06Z
dc.date.available2011-06-07T13:23:06Z
dc.date.issued2007
dc.identifier.citationACTA CHIMICA SINICA,2007,65(12):1095-1100zh_CN
dc.identifier.issn0567-7351
dc.identifier.urihttp://dx.doi.org/doi:CNKI:SUN:HXXB.0.2007-12-000
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/9402
dc.description.abstractThe optimized geometries of the clusters C6H5SH, C6H5SAu, C6H5S- -Au and C6H5SHAu were calculated using the B3LYP density functional method with the 6-311+G** basis set for C, S, H and LANL2DZ for gold. All the calculations were carried out with the Gaussian 98 program package. Through PEDs (Potential Energy Distributions) analysis, comprehensive frequency assignments of thiophenol were performed and the scaling factors of the thiophenol were found. The calculated Raman spectra of several conformations of the thiophenol adsorbed on gold were obtained. The calculated Raman spectrum of C6H5SAu is in good agreement with the experimental one. Therefore, C6H5SAu is the conformation which is closest to the reality.zh_CN
dc.language.isoenzh_CN
dc.publisherSCIENCE CHINA PRESSzh_CN
dc.subjectthiophenolzh_CN
dc.subjectfrequency assignmentzh_CN
dc.subjectcalculated Raman spectrumzh_CN
dc.titleStudy on Raman spectra of several conformations of thiophenol on goldzh_CN
dc.typeArticlezh_CN


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