Theoretical studies of the potential energy surfaces and rotational spectra of Kr/Xe-CS2 complexes

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	Theoretical studies of the potential energy surfaces and rotational spectra of Kr/Xe-CS2 complexes
	Fu, Hong 1; Lv, Jian 2; Zheng, Limin 3; Zheng, Rui 2
刊名	JOURNAL OF MOLECULAR SPECTROSCOPY
	2015-05-01
卷号	311 页码:100-108
关键词	Kr-CS2 Xe-CS2 Potential energy surface Bound state Spectroscopic parameter
英文摘要	Theoretical studies of potential energy surfaces and bound states were performed for Kr/Xe-CS2 complexes. The two intermolecular potential energy surfaces (PESs) for the Kr/Xe-CS2 complexes were constructed from ab initio data points at the CCSD(T) level. The two PESs have similar features, characterized by a global T-shaped minimum and two equivalent local linear minima, along with the saddle points between them. Based on our ab initio PESs, bound state calculations were performed, and several intermolecular vibrational states were assigned unambiguously by analyzing the wavefunctions. The average structural parameters were determined, and the rotational frequencies for the transitions with J = 0-5 were predicted. The rotational constants (A, B, and C) were determined by fitting the energy levels to the Hamiltonian of an asymmetric top and were found to be reliable. The band origin shifts for Kr/Xe-CS2 complexes were predicted based on the Buckingham potential. These calculated results could be useful in the experimental study of the microwave spectra of Kr/Xe-CS2 complexes. (C) 2015 Elsevier Inc. All rights reserved.
WOS标题词	Science & Technology ; Physical Sciences ; Technology
类目[WOS]	Physics, Atomic, Molecular & Chemical ; Spectroscopy
研究领域[WOS]	Physics ; Spectroscopy
关键词[WOS]	DIODE-LASER SPECTROSCOPY ; AB-INITIO CALCULATIONS ; INFRARED-SPECTRA ; ROVIBRATIONAL SPECTRA ; PREDICTED MICROWAVE ; CLUSTERS ; KR-N2O ; OCS ; NE ; AR
收录类别	SCI
语种	英语
WOS记录号	WOS:000353746000014
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1072]
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.Ningde Normal Univ, Dept Phys & Elect Engn, Ningde 352100, Peoples R China 2.North China Univ Water Resources & Elect Power, Sch Math & Informat Sci, Zhengzhou 450011, Peoples R China 3.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
推荐引用方式 GB/T 7714	Fu, Hong,Lv, Jian,Zheng, Limin,et al. Theoretical studies of the potential energy surfaces and rotational spectra of Kr/Xe-CS2 complexes[J]. JOURNAL OF MOLECULAR SPECTROSCOPY,2015,311:100-108.
APA	Fu, Hong,Lv, Jian,Zheng, Limin,&Zheng, Rui.(2015).Theoretical studies of the potential energy surfaces and rotational spectra of Kr/Xe-CS2 complexes.JOURNAL OF MOLECULAR SPECTROSCOPY,311,100-108.
MLA	Fu, Hong,et al."Theoretical studies of the potential energy surfaces and rotational spectra of Kr/Xe-CS2 complexes".JOURNAL OF MOLECULAR SPECTROSCOPY 311(2015):100-108.