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题名: Anharmonic overtone and combination states of glycine and two model peptides examined by vibrational self-consistent field theory
作者: Meng, Kuo1;  Wang, Jianping1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2011
DOI: 10.1039/c0cp01177k
卷: 13, 期:6, 页:2001-2013
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: In this paper, the application of the vibrational self-consistent field (VSCF) and correction-corrected VSCF methods for calculating anharmonic parameters, including transition frequency, transition intensity and dipole, and vibrational anharmonicity of 3N - 6 normal modes for formamide, glycine, N-methylacetamide and their deuterated derivatives are explored mainly at the level of density functional theory. The computed fundamental anharmonic frequencies are found to be in reasonable agreement with experimental results. Diagonal anharmonicities of the second overtone states were examined for multiple normal modes, whose magnitudes were found to correlate well with those of the first overtone states in the three small molecules. The results show that the VSCF-based approach can be utilized to predict anharmonic parameters of higher vibrational states that are essential to understanding multi-pulse infrared nonlinear experiments of peptides.
关键词[WOS]: 2-DIMENSIONAL INFRARED-SPECTROSCOPY ;  DENSITY-FUNCTIONAL COMPUTATIONS ;  AB-INITIO CALCULATION ;  HIGH-RESOLUTION FTIR ;  N-METHYLACETAMIDE ;  HARMONIC APPROXIMATION ;  MOLECULAR-STRUCTURE ;  2D-IR SPECTROSCOPY ;  BIOLOGICAL MOLECULES ;  ELECTRON-DIFFRACTION
语种: 英语
WOS记录号: WOS:000286628200008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142496
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China

Recommended Citation:
Meng, Kuo,Wang, Jianping. Anharmonic overtone and combination states of glycine and two model peptides examined by vibrational self-consistent field theory[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(6):2001-2013.
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