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Theoretical studies for the infrared spectra of Ar-CO2 complex: Fundamental and combination bands

文献类型：期刊论文

作者Zhao, Aiqing1; Shi, Lipeng1; Tian, Yanshan1; Zheng, Limin2; Zheng, Rui1
刊名SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
出版日期2018-11-05
卷号204页码:308-316
关键词Ar-co2 Complex Potential Energy Surfaces Intermolecular Vibrational Modes Fundamental Band Combination Bands
ISSN号1386-1425
DOI10.1016/j.saa.2018.06.064
文献子类Article
英文摘要Two potential energy surfaces (PESs) were constructed for the ground and excited states of Ar-CO2 complex at the rigid rotor approximation. Besides the notable T-shape structure, two equivalent linear structures were also found on the PES for the first time. Based on the PESs of ground and excited states, the bound state calculations were performed to determine the rotational energy levels for the ground and excited states. In combination of the experimental spectroscopic parameters of ground state and the differences of rotational energy levels, we give a theoretical prediction of infrared spectra including one fundamental band and two combination bands for two isotopomers Ar-(CO2)-C-12-O-16 and Ar-(CO2)-C-12-O-18 in the v(3) region of CO2 monomer. The predicted transition frequencies and spectroscopic parameters of excited states are in excellent agreement with the available experimental data, and these results can also be used as a guide to perform the further investigation for the infrared spectra of combination bands experimentally. (C) 2018 Published by Elsevier B.V.
WOS关键词DER-WAALS COMPLEXES ; POTENTIAL-ENERGY SURFACES ; 2ND VIRIAL-COEFFICIENTS ; HIGH-RESOLUTION SPECTROSCOPY ; AB-INITIO ; ABSORPTION SPECTROSCOPY ; MICROWAVE SPECTROSCOPY ; CROSS-SECTIONS ; CARBON-DIOXIDE ; CO2
WOS研究方向Spectroscopy
语种英语
WOS记录号WOS:000442063000041
出版者PERGAMON-ELSEVIER SCIENCE LTD
资助机构National Natural Science Foundation of China(11304095) ; National Natural Science Foundation of China(11304095) ; National Natural Science Foundation of China(11304095) ; National Natural Science Foundation of China(11304095) ; National Natural Science Foundation of China(11304095) ; National Natural Science Foundation of China(11304095) ; National Natural Science Foundation of China(11304095) ; National Natural Science Foundation of China(11304095)
源URL[http://ir.wipm.ac.cn/handle/112942/13058]  
专题中国科学院武汉物理与数学研究所
通讯作者Zheng, Rui
作者单位1.North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450011, Henan, Peoples R China
2.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, Hubei, Peoples R China
推荐引用方式
GB/T 7714		 Zhao, Aiqing,Shi, Lipeng,Tian, Yanshan,et al. Theoretical studies for the infrared spectra of Ar-CO2 complex: Fundamental and combination bands[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2018,204:308-316.
APA Zhao, Aiqing,Shi, Lipeng,Tian, Yanshan,Zheng, Limin,&Zheng, Rui.(2018).Theoretical studies for the infrared spectra of Ar-CO2 complex: Fundamental and combination bands.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,204,308-316.
MLA Zhao, Aiqing,et al."Theoretical studies for the infrared spectra of Ar-CO2 complex: Fundamental and combination bands".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 204(2018):308-316.

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来源：武汉物理与数学研究所

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