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题名: An empirical approach to the bond additivity model in quantitative interpretation of sum frequency generation vibrational spectra
作者: Wu, Hui;  Zhang, Wen-kai;  Gan, Wei;  Cui, Zhi-feng;  Wang, Hong-fei
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2006-10-07
DOI: 10.1063/1.2352746
卷: 125, 期:13
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: Knowledge of the ratios between different polarizability beta(i)'(j)'(k)' tensor elements of a chemical group in a molecule is crucial for quantitative interpretation and polarization analysis of its sum frequency generation vibrational spectroscopy (SFG-VS) spectrum at interface. The bond additivity model (BAM) or the hyperpolarizability derivative model along with experimentally obtained Raman depolarization ratios has been widely used to obtain such tensor ratios for the CH3, CH2, and CH groups. Successfully, such treatment can quantitatively reproduce the intensity polarization dependence in SFG-VS spectra for the symmetric (SS) and asymmetric (AS) stretching modes of CH3 and CH2 groups, respectively. However, the relative intensities between the SS and AS modes usually do not agree with each other within this model even for some of the simplest molecular systems, such as the air/methanol interface. This fact certainly has cast uncertainties on the effectiveness and conclusions based on the BAM. One of such examples is that the AS mode of CH3 group has never been observed in SFG-VS spectra from the air/methanol interface, while this AS mode is usually very strong for SFG-VS spectra from the air/ethanol interface, other short chain alcohol, as well as long chain surfactants. In order to answer these questions, an empirical approach from known Raman and IR spectra is used to make corrections to the BAM. With the corrected ratios between the beta(i)'(j)'(k)' tensor elements of the SS and AS modes, all features in the SFG-VS spectra of the air/methanol and air/ethanol interfaces can be quantitatively interpreted. This empirical approach not only provides new understandings of the effectiveness and limitations of the bond additivity model but also provides a practical way for its application in SFG-VS studies of molecular interfaces. (c) 2006 American Institute of Physics.
关键词[WOS]: SURFACE-ADSORPTION LAYERS ;  LIQUID-VAPOR INTERFACE ;  AIR-WATER-INTERFACE ;  CH STRETCHING MODES ;  MOLECULAR-ORIENTATION ;  INFRARED INTENSITIES ;  THEORETICAL-ANALYSIS ;  METHYL-GROUP ;  SPECTROSCOPY ;  METHANOL
语种: 英语
WOS记录号: WOS:000241056600033
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140292
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.Anhui Normal Univ, Dept Phys, Wuhu 24100, Anhui Province, Peoples R China
2.Anhui Normal Univ, Dept Phys, Wuhu 241000, Anhui Province, Peoples R China
3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Wu, Hui,Zhang, Wen-kai,Gan, Wei,et al. An empirical approach to the bond additivity model in quantitative interpretation of sum frequency generation vibrational spectra[J]. JOURNAL OF CHEMICAL PHYSICS,2006,125(13).
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