Theoretical investigation of potential energy surface and bound states for the van der Waals complex Ar-BrCl dimer

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 investigation of potential energy surface and bound states for the van der Waals complex Ar-BrCl dimer
	Zheng, Rui 1,3; Li, Song 2; Chen, Shan-Jun 2; Chen, Yan 2; Zheng, Li-Min 3
刊名	CHEMICAL PHYSICS
	2015-09-08
卷号	458 页码:77-85
关键词	Ar-BrCl Potential energy surface Equilibrium parameters Transition frequencies Spectroscopic constants
英文摘要	The intermolecular potential energy surface (PES) of the ground electronic state for the Ar-BrCl dimer is constructed at the CCSD(T) level with the aug-cc-pVQZ basis set and mid-bond functions. The PES is characterized by three minima and two saddle points. The global minimum corresponding to a collinear Ar-BrCl configuration, which has been observed experimentally, is located at R = 4.10 angstrom and theta = 2.5 degrees with a well depth of -285.207 cm (1). A nearly T-shaped structure and an anti-linear Ar-ClBr geometry is also predicted. The bound state calculations are preformed to study intermolecular vibrational modes, rotational levels and average structures for the complex. Our transition frequencies, spectroscopic constants and average structures for all isotopomers of the collinear isomer agree well with experimental data. We have also provided pure rotational transitional frequencies for both nearly T-shaped and anti-linear isomers. These results are significant for further experimental investigations of the Ar-BrCl dimer. (C) 2015 Elsevier B.V. All rights reserved.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Physics
关键词[WOS]	PLUS ICL INTERACTIONS ; CENTER-DOT-ICL ; VIBRATIONAL PREDISSOCIATION ; BASIS-SETS ; HE-ICL ; DYNAMICS ; MOLECULE ; DISSOCIATION ; GAS ; PREDICTION
收录类别	SCI
语种	英语
WOS记录号	WOS:000360283400009
公开日期	2015-10-13
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/7869]
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.North China Univ Water Resources & Elect Power, Sch Math & Informat Sci, Zhengzhou, Peoples R China 2.Yangtze Univ, Sch Phys & Optoelect Engn, Jingzhou, 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, Peoples R China
推荐引用方式 GB/T 7714	Zheng, Rui,Li, Song,Chen, Shan-Jun,et al. Theoretical investigation of potential energy surface and bound states for the van der Waals complex Ar-BrCl dimer[J]. CHEMICAL PHYSICS,2015,458:77-85.
APA	Zheng, Rui,Li, Song,Chen, Shan-Jun,Chen, Yan,&Zheng, Li-Min.(2015).Theoretical investigation of potential energy surface and bound states for the van der Waals complex Ar-BrCl dimer.CHEMICAL PHYSICS,458,77-85.
MLA	Zheng, Rui,et al."Theoretical investigation of potential energy surface and bound states for the van der Waals complex Ar-BrCl dimer".CHEMICAL PHYSICS 458(2015):77-85.