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Anharmonic overtone and combination states of glycine and two model peptides examined by vibrational self-consistent field theory
Meng, Kuo; Wang, Jianping
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2011
DOI10.1039/c0cp01177k
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
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
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.
语种英语
WOS记录号WOS:000286628200008
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142496
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
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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.
APA Meng, Kuo,&Wang, Jianping.(2011).Anharmonic overtone and combination states of glycine and two model peptides examined by vibrational self-consistent field theory.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13(6),2001-2013.
MLA Meng, Kuo,et al."Anharmonic overtone and combination states of glycine and two model peptides examined by vibrational self-consistent field theory".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13.6(2011):2001-2013.
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