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题名: The Delta v=3, 4, and 5 vibrational overtones and conformations of the hydroxyl group of isobutyl alcohol
作者: Xu, SC;  Liu, YL;  Xie, JC;  Sha, GH;  Zhang, CH
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2001-06-28
卷: 105, 期:25, 页:6048-6053
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: The O-H stretching Deltav = 3, 4, and 5 vibrational overtone spectra of isobutyl alcohol (isobutanol, 2-methyl-1-propanol) are measured by using cavity ring-down spectroscopy (CRDS), where three bonds are observed for each vibrational level. They are assigned to the O-H stretching vibrational absorption of the three kinds of conformations of the hydroxyl group and further confirmed by density function theory (DFT) calculations using highly accurate B3LYP/6-31+G(d,p) and 6-311+G(d,p) levels. The experimental mechanical frequencies omega (e), anharmonicities omega (e)chi (e), and dissociation energies D are evaluated by the local mode theory. The band intensities of each band are obtained as well. The calculated O-H stretching Deltav = 1, 3, 3, and 5 spectra are simulated by Lorentzian-Gaussian sum function in order to fit the experimental spectra. The molecular vibrational abundance and O-H stretching frequencies of different vibrations of the calculated molecular conformations are in agreement with the experimental results.
关键词[WOS]: AB-INITIO ;  SPECTROSCOPY ;  SPECTRA ;  DYNAMICS ;  3-METHYL-3-PENTEN-2-ONE ;  OSCILLATORS ;  FREQUENCIES ;  ABSORPTION ;  REGION ;  OH
语种: 英语
WOS记录号: WOS:000169534600013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138952
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.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Xu, SC,Liu, YL,Xie, JC,et al. The Delta v=3, 4, and 5 vibrational overtones and conformations of the hydroxyl group of isobutyl alcohol[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2001,105(25):6048-6053.
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