Ab initio-based all-mode two-dimensional infrared spectroscopy of a sugar molecule

doi:10.1021/jp074757p

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	Ab initio-based all-mode two-dimensional infrared spectroscopy of a sugar molecule
	Wang, Jianping
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2007-08-09
卷号	111 期号:31 页码:9193-9196
ISSN号	1520-6106
DOI	10.1021/jp074757p
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.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000248480100005
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/60587]
专题	中国科学院化学研究所
通讯作者	Wang, Jianping
作者单位	Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	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.
APA	Wang, Jianping.(2007).Ab initio-based all-mode two-dimensional infrared spectroscopy of a sugar molecule.JOURNAL OF PHYSICAL CHEMISTRY B,111(31),9193-9196.
MLA	Wang, Jianping."Ab initio-based all-mode two-dimensional infrared spectroscopy of a sugar molecule".JOURNAL OF PHYSICAL CHEMISTRY B 111.31(2007):9193-9196.