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题名: Ab initio-based all-mode two-dimensional infrared spectroscopy of a sugar molecule
作者: Wang, Jianping
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2007-08-09
DOI: 10.1021/jp074757p
卷: 111, 期:31, 页:9193-9196
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: To construct two-dimensional infrared (2D IR) spectra having all vibrational modes of a molecule included is still quite challenging, both experimentally and theoretically. Here we report an ab initio-based all-mode 2D IR spectra simulation approach. Using deuterated glycolaldehyde (CH2OHCDO), the smallest sugar as a model molecule, we have calculated correlation 2D IR spectrum of its entire 3N - 6 (N = 8) normal modes in the mid-to-far-IR region (4000-0 cm(-1)), using quantum chemical anharmonic frequency and anharmonicity computations in conjunction with time-domain third-order nonlinear response functions. The calculated 2D IR spectra were found to contain a network of structural and dynamical parameters of the molecule. It is found that certain spectral regions, once enlarged, show features that are in reasonable agreement with limited but already available single- and dual-frequency 2D IR experimental results. The extension of narrow-band 2D IR spectroscopy into the full mid-to-far-IR regime would allow us to characterize the structural distributions and dynamics of molecular complexes in condensed phases with sufficient number of parameters.
关键词[WOS]: 2D IR ;  HYDROGEN-BOND ;  PHOTON-ECHO ;  AMIDE ;  PEPTIDES ;  DYNAMICS ;  BAND
语种: 英语
WOS记录号: WOS:000248480100005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140435
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.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China

Recommended Citation:
Wang, Jianping. Ab initio-based all-mode two-dimensional infrared spectroscopy of a sugar molecule[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2007,111(31):9193-9196.
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