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题名: A three-dimensional ab initio potential energy surface and predicted infrared spectra for the He-N2O complex
作者: Zhou, Y;  Xie, DQ;  Zhang, DH
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2006-04-14
DOI: 10.1063/1.2189227
卷: 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
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.
关键词[WOS]: DISCRETE VARIABLE REPRESENTATION ;  DIODE-LASER SPECTROSCOPY ;  ROVIBRATIONAL SPECTRUM ;  ROTATIONAL SPECTRUM ;  BOUND-STATES ;  AR-N2O ;  DEPENDENCE ;  SCATTERING ;  MOLECULES ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000236796700036
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140013
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.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

Recommended Citation:
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).
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