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Vibrational-Rotational Spectra of Normal Acetylene and Doubly Deuterated Acetylene: Experimental and Computational Studies

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1TitleTitle of DocumentVibrational-Rotational Spectra of Normal Acetylene and Doubly Deuterated Acetylene: Experimental and Computational Studies
2CreatorAuthor's name, affiliation, country C. ANDREW1, E. E. ETIM1*, O. A. USHIE1 and G. P. KHANAL2
1Department of Chemical Sciences, Federal University Wukari, PMB 1020 Wukari, Taraba State, Nigeria
2Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore, India
3SubjectDicipline(s) Chemical Science
3SubjectKeywords Acetylene, Spectra, Experimental, Computational
4DescriptionAbstract Two molecules of astrophysical interest, normal acetylene (C2H2) and deuterated acetylene (C2D2) were synthesized and their spectra have been recorded using Fourier Transform Interferometer (FTIR) at low resolution between 400 and 4000 cm-1. Vibrational bands and frequencies of interest have been identified and analyzed. Experimental excited rotational constants (B) and ground rotational constant (B) respectively for C2H2 as 35.4172±0.0036 and 35.33480.036 GHz while for C2D2 as 25.3820±0.0045 and 25.2771±0.0045 GHz have been determined. At the MP2 level of theory with the aug-cc-pvtz basis set, we calculated the equilibrium rotational constant of C2H2 to be 35.1819 GHz and 25.2495 GHz for C2D2. While, at CCSD(T) level of theory with the same basis set, rotational constant value of 35.0892 and 25.2574 GHz were calculated for C2H2 and C2D2 respectively. The experimental C-H and C-C bond lengths of acetylene were calculated to be 1.08653 and 1.18983 respectively. The importance and the astrophysical relevance of these results are discussed.
5PublishersOrganizing agency, location WWW Publications, India
6Contributor Sponsor(s) -
7DateDate (YYYY-MM-DD) -
8TypeStatus & genre Peer-reviewed Article
8TypeType
9FormateFile Formate PDF
10IdentifierUniform Resource Identifier Click Here
10IdentifierDigital Object Identifier DOI:10.7598/cst2018.1432
11SourceJournal/conference title; vol., no. (Year)Chemical Science Transactions, Volume  7 , Number  (1), (2018)
12LanuguageEnglish=en en
13RelationSupp.files
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