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题名: Resonance Raman and density functional study of the A-band absorption of C5H5[WC equivalent to CPh]O-2
作者: Cheng, YF;  Phillips, DL;  He, GZ;  Che, CM;  Chi, Y
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2001-04-27
卷: 338, 期:4-6, 页:308-316
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Resonance Raman spectra including absolute Raman cross-section measurements and density functional theory (DFT) calculations were performed to study the A-band absorption of C5H5[WC equivalent to CPh]O-2. The three most intense Franck-Condon active modes, the nominal W=O stretch, C=C stretch and C equivalent toC stretch, show noticeable intensity in their overtones as well as their combination bands with each other, This is consistent with the changes in the HOMO-LUMO electron densities obtained from the DFT calculations. This suggests that the excited-state experiences significant structural changes simultaneously in the W=O, C=C and C equivalent toC groups and the charge transfer is delocalized in the electronic transition. (C) 2001 Elsevier Science B,V. All rights reserved.
关键词[WOS]: EXCITED-STATE DISTORTIONS ;  MLCT TRANSITION ;  OXO COMPLEXES ;  ELECTRON-TRANSFER ;  MMLCT TRANSITION ;  CHARGE-TRANSFER ;  TUNGSTEN ;  SCATTERING ;  INTENSITIES ;  ACETYLENE
语种: 英语
WOS记录号: WOS:000168591800015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138850
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Univ Hong Kong, Dept Chem, Hong Kong, Hong Kong, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China
3.Natl Tsing Hua Univ, Dept Chem, Hsinchu 30043, Taiwan

Recommended Citation:
Cheng, YF,Phillips, DL,He, GZ,et al. Resonance Raman and density functional study of the A-band absorption of C5H5[WC equivalent to CPh]O-2[J]. CHEMICAL PHYSICS LETTERS,2001,338(4-6):308-316.
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