Analysis of the rotational spectrum of the ground and first torsional excited states of monodeuterated ethane, CH3CH2D.
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| Title: | Analysis of the rotational spectrum of the ground and first torsional excited states of monodeuterated ethane, CH3CH2D. |
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| Authors: | Daly, Adam M.1, Drouin, Brian J.1, Groner, Peter2, Yu, Shanshan1, Pearson, John C.1 |
| Source: | Journal of Molecular Spectroscopy. Jan2015, Vol. 307, p27-32. 6p. |
| Subjects: | Ground state (Quantum mechanics), Rotational transitions (Molecular physics), Ethanes, Torsion, Excited states, Infrared spectroscopy |
| Abstract: | The pure rotational spectrum of mono-deuterated ethane, CH 3 CH 2 D, has been measured up to 1600 GHz and spectroscopic constants have been fit to 984 transitions in the ground state and 422 transitions in the first torsional excited state ( ν 18 ). Analyses of the ground state data were performed with the programs SPFIT, ERHAM and XIAM and of the first torsional state with SPFIT and ERHAM to extract molecular and spectroscopic constants. A combined fit of both states using ERHAM was used to determine ρ = 0.4344026(68), which in the symmetric limit is the ratio Iα/Iz and a measure of the periodicity of the internal rotation energy with K and the energy differences between the A and E torsional substates, Δ E ( E – A ), of 74.167(18) and −3382.23(34) MHz for the ground and excited states, respectively. Using these energy differences and the overtone transitions Δ v = 2 from Raman measurements in the literature, the coefficients V 3 and V 6 of the potential function of the internal rotation in CH 3 CH 2 D were determined as V 3 = 1004.56(4) cm −1 and V 6 = 7.09(12) cm −1 . This analysis lays the ground work for the assignment of the IR spectrum of CH 3 CH 2 D between (680–880 cm −1 ) which will help quantify isotopic ratios by remote sensing missions. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Molecular Spectroscopy is the property of Academic Press Inc. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 100365487 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Analysis of the rotational spectrum of the ground and first torsional excited states of monodeuterated ethane, CH3CH2D. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Daly%2C+Adam+M%2E%22">Daly, Adam M.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Drouin%2C+Brian+J%2E%22">Drouin, Brian J.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Groner%2C+Peter%22">Groner, Peter</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Yu%2C+Shanshan%22">Yu, Shanshan</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Pearson%2C+John+C%2E%22">Pearson, John C.</searchLink><relatesTo>1</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Spectroscopy%22">Journal of Molecular Spectroscopy</searchLink>. Jan2015, Vol. 307, p27-32. 6p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Ground+state+%28Quantum+mechanics%29%22">Ground state (Quantum mechanics)</searchLink><br /><searchLink fieldCode="DE" term="%22Rotational+transitions+%28Molecular+physics%29%22">Rotational transitions (Molecular physics)</searchLink><br /><searchLink fieldCode="DE" term="%22Ethanes%22">Ethanes</searchLink><br /><searchLink fieldCode="DE" term="%22Torsion%22">Torsion</searchLink><br /><searchLink fieldCode="DE" term="%22Excited+states%22">Excited states</searchLink><br /><searchLink fieldCode="DE" term="%22Infrared+spectroscopy%22">Infrared spectroscopy</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The pure rotational spectrum of mono-deuterated ethane, CH 3 CH 2 D, has been measured up to 1600 GHz and spectroscopic constants have been fit to 984 transitions in the ground state and 422 transitions in the first torsional excited state ( ν 18 ). Analyses of the ground state data were performed with the programs SPFIT, ERHAM and XIAM and of the first torsional state with SPFIT and ERHAM to extract molecular and spectroscopic constants. A combined fit of both states using ERHAM was used to determine ρ = 0.4344026(68), which in the symmetric limit is the ratio Iα/Iz and a measure of the periodicity of the internal rotation energy with K and the energy differences between the A and E torsional substates, Δ E ( E – A ), of 74.167(18) and −3382.23(34) MHz for the ground and excited states, respectively. Using these energy differences and the overtone transitions Δ v = 2 from Raman measurements in the literature, the coefficients V 3 and V 6 of the potential function of the internal rotation in CH 3 CH 2 D were determined as V 3 = 1004.56(4) cm −1 and V 6 = 7.09(12) cm −1 . This analysis lays the ground work for the assignment of the IR spectrum of CH 3 CH 2 D between (680–880 cm −1 ) which will help quantify isotopic ratios by remote sensing missions. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Molecular Spectroscopy is the property of Academic Press Inc. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.jms.2014.11.002 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 6 StartPage: 27 Subjects: – SubjectFull: Ground state (Quantum mechanics) Type: general – SubjectFull: Rotational transitions (Molecular physics) Type: general – SubjectFull: Ethanes Type: general – SubjectFull: Torsion Type: general – SubjectFull: Excited states Type: general – SubjectFull: Infrared spectroscopy Type: general Titles: – TitleFull: Analysis of the rotational spectrum of the ground and first torsional excited states of monodeuterated ethane, CH3CH2D. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Daly, Adam M. – PersonEntity: Name: NameFull: Drouin, Brian J. – PersonEntity: Name: NameFull: Groner, Peter – PersonEntity: Name: NameFull: Yu, Shanshan – PersonEntity: Name: NameFull: Pearson, John C. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 01 Text: Jan2015 Type: published Y: 2015 Identifiers: – Type: issn-print Value: 00222852 Numbering: – Type: volume Value: 307 Titles: – TitleFull: Journal of Molecular Spectroscopy Type: main |
| ResultId | 1 |
