ICCAS OpenIR
Anharmonic overtone and combination states of glycine and two model peptides examined by vibrational self-consistent field theory
Meng, Kuo; Wang, Jianping
2011
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume13Issue:6Pages:2001-2013
AbstractIn 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.
DOI10.1039/c0cp01177k
Indexed BySCI
Language英语
WOS IDWOS:000286628200008
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/72586
Collection中国科学院化学研究所
Corresponding AuthorWang, Jianping
AffiliationChinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
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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