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Theoretical studies for the infrared spectra of Ar-CO2 complex: Fundamental and combination bands
Zhao, Aiqing1; Shi, Lipeng1; Tian, Yanshan1; Zheng, Limin2; Zheng, Rui1
2018-11-05
Source PublicationSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
ISSN1386-1425
Volume204Pages:308-316
SubtypeArticle
AbstractTwo 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.
KeywordAr-co2 Complex Potential Energy Surfaces Intermolecular Vibrational Modes Fundamental Band Combination Bands
WOS HeadingsScience & Technology ; Technology
Funding OrganizationNational 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)
DOI10.1016/j.saa.2018.06.064
WOS KeywordDER-WAALS COMPLEXES ; POTENTIAL-ENERGY SURFACES ; 2ND VIRIAL-COEFFICIENTS ; HIGH-RESOLUTION SPECTROSCOPY ; AB-INITIO ; ABSORPTION SPECTROSCOPY ; MICROWAVE SPECTROSCOPY ; CROSS-SECTIONS ; CARBON-DIOXIDE ; CO2
Indexed BySCI
Language英语
Funding OrganizationNational 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)
WOS Research AreaSpectroscopy
WOS SubjectSpectroscopy
WOS IDWOS:000442063000041
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.wipm.ac.cn/handle/112942/13059
Collection中国科学院武汉物理与数学研究所
Corresponding AuthorZheng, Rui
Affiliation1.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
Recommended Citation
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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