The O-H stretching Delta nu=3, 4, and 5 vibrational overtones and conformational study of 2-butanol

	The O-H stretching Delta nu=3, 4, and 5 vibrational overtones and conformational study of 2-butanol
	Xu, SC; Liu, YL; Sha, GH; Zhang, CH; Xie, JC
刊名	journal of physical chemistry a
	2000-09-28
卷号	104 期号:38 页码:8671-8676
英文摘要	the o-h stretching delta upsilon = 3, 4, and 5 vibrational overtone spectra of 2-butanol (sec-butyl alcohol) in the gas phase are measured using cavity ring-down spectroscopy (crds), where two bands are observed for each vibrational level. they are assigned to the absorption of the o-h stretching vibrations of different conformations and further confirmed by density functional theory (dft) calculations. the 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 band shapes are simulated by a lorentzian-gaussian sum function. the molecular geometry, abundance, and o-h stretching frequencies of the calculated conformations are in good agreement with experimental results.
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]	ring-down spectroscopy ; spectra ; absorption ; temperature ; oscillators ; dynamics
收录类别	SCI
语种	英语
WOS记录号	WOS:000089561200010
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/138768]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Xu, SC,Liu, YL,Sha, GH,et al. The O-H stretching Delta nu=3, 4, and 5 vibrational overtones and conformational study of 2-butanol[J]. journal of physical chemistry a,2000,104(38):8671-8676.
APA	Xu, SC,Liu, YL,Sha, GH,Zhang, CH,&Xie, JC.(2000).The O-H stretching Delta nu=3, 4, and 5 vibrational overtones and conformational study of 2-butanol.journal of physical chemistry a,104(38),8671-8676.
MLA	Xu, SC,et al."The O-H stretching Delta nu=3, 4, and 5 vibrational overtones and conformational study of 2-butanol".journal of physical chemistry a 104.38(2000):8671-8676.