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Orientations of nonlocal vibrational modes from combined experimental and theoretical sum frequency spectroscopy
Chase, HM (Chase, Hilary M.); Chen, SL (Chen, Shunli); Fu, L (Fu, Li); Upshur, MA (Upshur, Mary Alice); Rudshteyn, B (Rudshteyn, Benjamin); Thomson, RJ (Thomson, Regan J.); Wang, HF (Wang, Hong-Fei); Batista, VS (Batista, Victor S.); Geiger, FM (Geiger, Franz M.)
2017
Source PublicationCHEMICAL PHYSICS LETTERS
Volume683Issue:9Pages:199-204
Abstract

Inferring molecular orientations from vibrational sum frequency generation (SFG) spectra is challenging in polarization combinations that result in low signal intensities, or when the local point group symmetry approximation fails. While combining experiments with density functional theory (DFT) could overcome this problem, the scope of the combined method has yet to be established. Here, we assess its feasibility of determining the distributions of molecular orientations for one monobasic ester, two epoxides and three alcohols at the vapor/fused silica interface. We find that molecular orientations of nonlocal vibrational modes cannot be determined using polarization-resolved SFG measurements alone.

KeywordSum Frequency Generation Orientation Analysis Interfaces Dft Calculations
DOI10.1016/j.cplett.2017.01.015
Indexed BySCI
WOS IDWOS:000405802200031
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Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/5041
Collection环境科学与技术研究室
Affiliation1.Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA
2.Pacific Northwest Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA
3.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, 40-1 South Beijing Rd, Urumqi 830011, Xinjiang, Peoples R China
4.Yale Univ, Dept Chem, 225 Prospect St, New Haven, CT 06520 USA
5.Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Div Phys Sci, Richland, WA 99352 USA
Recommended Citation
GB/T 7714
Chase, HM ,Chen, SL ,Fu, L ,et al. Orientations of nonlocal vibrational modes from combined experimental and theoretical sum frequency spectroscopy[J]. CHEMICAL PHYSICS LETTERS,2017,683(9):199-204.
APA Chase, HM .,Chen, SL .,Fu, L .,Upshur, MA .,Rudshteyn, B .,...&Geiger, FM .(2017).Orientations of nonlocal vibrational modes from combined experimental and theoretical sum frequency spectroscopy.CHEMICAL PHYSICS LETTERS,683(9),199-204.
MLA Chase, HM ,et al."Orientations of nonlocal vibrational modes from combined experimental and theoretical sum frequency spectroscopy".CHEMICAL PHYSICS LETTERS 683.9(2017):199-204.
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