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A three-dimensional ab initio potential energy surface and predicted infrared spectra for the He-N2O complex
Zhou, Y; Xie, DQ; Zhang, DH
刊名JOURNAL OF CHEMICAL PHYSICS
2006-04-14
DOI10.1063/1.2189227
124期:14
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]DISCRETE VARIABLE REPRESENTATION ; DIODE-LASER SPECTROSCOPY ; ROVIBRATIONAL SPECTRUM ; ROTATIONAL SPECTRUM ; BOUND-STATES ; AR-N2O ; DEPENDENCE ; SCATTERING ; MOLECULES ; DYNAMICS
英文摘要We report a three-dimensional ab initio potential energy surface for He-N2O using a supermolecular method at the coupled-cluster singles and doubles with noniterative inclusion of connected triple level. Besides the intermolecular stretching and bending modes, we included the Q(3) normal mode for the nu(3) antisymmetric stretching vibration of N2O molecule in order to simulate the observed infrared spectra in the nu(3) region of N2O, especially to explain the frequency shift of the band origin in the infrared spectra. The harmonic oscillator approximation is used for the potential curve of the Q(3) mode of the isolate N2O molecule. The intermolecular potential energy surfaces are calculated for five potential-optimized discrete variable representation grid points of the Q(3) mode. The three-dimensional discrete variable representation method was employed to calculate the rovibrational states without separating the inter- and intramolecular nuclear motions. The calculated transition frequencies and line intensities of the rotational transitions in the nu(3) region of N2O for the van der Waals ground vibrational state are in good agreement with the observed infrared spectra. The calculated band shifts are found to be 0.1704 and 0.1551 cm(-1) for He-4-N2O and He-3-N2O, respectively, which agree well with the observed values of 0.2532 and 0.2170 cm(-1). (c) 2006 American Institute of Physics.
语种英语
WOS记录号WOS:000236796700036
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被引频次:24[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140013
专题中国科学院大连化学物理研究所
作者单位1.Nanjing Univ, Lab Mesoscop Chem, Inst Theoret & Computat Chem, Nanjing 210093, Peoples R China
2.Nanjing Univ, Sch Chem & Chem Engn, Nanjing 210093, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Zhou, Y,Xie, DQ,Zhang, DH. A three-dimensional ab initio potential energy surface and predicted infrared spectra for the He-N2O complex[J]. JOURNAL OF CHEMICAL PHYSICS,2006,124(14).
APA Zhou, Y,Xie, DQ,&Zhang, DH.(2006).A three-dimensional ab initio potential energy surface and predicted infrared spectra for the He-N2O complex.JOURNAL OF CHEMICAL PHYSICS,124(14).
MLA Zhou, Y,et al."A three-dimensional ab initio potential energy surface and predicted infrared spectra for the He-N2O complex".JOURNAL OF CHEMICAL PHYSICS 124.14(2006).
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