Theoretical studies of the CO2-N2O van der Waals complex: Ab initio potential energy surface, intermolecular vibrations, and rotational transition frequencies

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 理论与交叉研究部

	Theoretical studies of the CO2-N2O van der Waals complex: Ab initio potential energy surface, intermolecular vibrations, and rotational transition frequencies
	Zheng, Limin 1; Lee, Soo-Ying 2; Lu, Yunpeng 2; Yang, Minghui 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2013-01-28
卷号	138 期号:4
英文摘要	Theoretical studies of the potential energy surface and bound states were performed for the CO2-N2O van der Waals complex. A four-dimensional intermolecular potential energy surface (PES) was constructed from 11 466 ab initio data points which were calculated at the coupled-cluster single double (triple) level with aug-cc-pVTZ basis set supplemented with bond functions. Three co-planar local minima were found on this surface. They correspond to two equivalent isomers with a slipped parallel structure in which the O atom in N2O is near the C atom in CO2 and a T-shaped isomer in which the terminal N atom in N2O is closest to the C atom in CO2. The two slipped parallel isomers are energetically more stable than the T-shaped isomer by 178 cm(-1). Four fundamental vibrational excited states for the slipped parallel isomers and two fundamental vibrational excited states (torsion and disrotation) for the T-shaped isomer were assigned via bound states calculations based on this PES. The theoretical vibrational frequencies are in good agreement with the available experimental values for the slipped parallel isomers. Rotational excitations (J = 0-6) for the ground vibrational state of the slipped parallel structure were calculated and the accuracy of the PES in the vicinity of minima is validated by the good agreement between the theoretical and experimental transition frequencies and spectroscopic parameters. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4776183]
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 ; N2O DIMER ; ROVIBRATIONAL SPECTRA ; CARBON-DIOXIDE ; CM(-1) REGION ; OCS DIMER ; POLAR ; CO2 ; ARGON
收录类别	SCI
语种	英语
WOS记录号	WOS:000314725900019
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/816]
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, Key Lab Magnet Resonance Biol Syst, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance,Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China 2.Nanyang Technol Univ, Div Chem & Biol Chem, Sch Phys & Math Sci, Singapore 637371, Singapore
推荐引用方式 GB/T 7714	Zheng, Limin,Lee, Soo-Ying,Lu, Yunpeng,et al. Theoretical studies of the CO2-N2O van der Waals complex: Ab initio potential energy surface, intermolecular vibrations, and rotational transition frequencies[J]. JOURNAL OF CHEMICAL PHYSICS,2013,138(4).
APA	Zheng, Limin,Lee, Soo-Ying,Lu, Yunpeng,&Yang, Minghui.(2013).Theoretical studies of the CO2-N2O van der Waals complex: Ab initio potential energy surface, intermolecular vibrations, and rotational transition frequencies.JOURNAL OF CHEMICAL PHYSICS,138(4).
MLA	Zheng, Limin,et al."Theoretical studies of the CO2-N2O van der Waals complex: Ab initio potential energy surface, intermolecular vibrations, and rotational transition frequencies".JOURNAL OF CHEMICAL PHYSICS 138.4(2013).