Theoretical studies for the N-2-N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies

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	Theoretical studies for the N-2-N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies
	Zheng, Rui 1,2; Zheng, Limin 1; Lu, Yunpeng 3; Yang, Minghui 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2015-10-21
卷号	143 期号:15
英文摘要	Theoretical studies of the potential energy surface (PES) and bound states are performed for the N-2-N2O van der Waals (vdW) complex. A four-dimensional intermolecular PES is constructed at the level of single and double excitation coupled-cluster method with a non-iterative perturbation treatment of triple excitations [CCSD(T)] with aug-cc-pVTZ basis set supplemented with bond functions. Two equivalent T-shaped global minima are located, in which the O atom of N2O monomer is near the N-2 monomer. The intermolecular fundamental vibrational states are assigned by inspecting the orientation of the nodal surface of the wavefunctions. The calculated frequency for intermolecular disrotation mode is 23.086 cm(-1), which is in good agreement with the available experimental data of 22.334 cm(-1). A negligible tunneling splitting with the value of 4.2 MHz is determined for the ground vibrational state and the tunneling splitting increases as the increment of the vibrational frequencies. Rotational levels and transition frequencies are calculated for both isotopomers N-14(2)-N2O and 15N(2)-N2O. The accuracy of the PES is validated by the good agreement between theoretical and experimental results for the transition frequencies and spectroscopic parameters. (C) 2015 AIP Publishing LLC.
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]	RESOLUTION INFRARED-SPECTROSCOPY ; MOLECULAR-STRUCTURE ; AB-INITIO ; SPECTRUM ; COEFFICIENTS ; CO-N2O ; REGION ; POLAR ; ARGON
收录类别	SCI
语种	英语
WOS记录号	WOS:000363418400015
公开日期	2015-12-22
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/9032]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Key Lab Magnet Resonance Biol Syst, Wuhan Ctr Magnet Resonance,Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China 2.North China Univ Water Resources & Elect Power, Sch Math & Informat Sci, Zhengzhou 450011, Peoples R China 3.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637371, Singapore
推荐引用方式 GB/T 7714	Zheng, Rui,Zheng, Limin,Lu, Yunpeng,et al. Theoretical studies for the N-2-N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies[J]. JOURNAL OF CHEMICAL PHYSICS,2015,143(15).
APA	Zheng, Rui,Zheng, Limin,Lu, Yunpeng,&Yang, Minghui.(2015).Theoretical studies for the N-2-N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies.JOURNAL OF CHEMICAL PHYSICS,143(15).
MLA	Zheng, Rui,et al."Theoretical studies for the N-2-N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies".JOURNAL OF CHEMICAL PHYSICS 143.15(2015).