{"data":{"id":"10.6084/m9.figshare.3397597","type":"dois","attributes":{"doi":"10.6084/m9.figshare.3397597","prefix":"10.6084","suffix":"m9.figshare.3397597","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"L. L. Ng","affiliation":[],"nameIdentifiers":[]},{"name":"T. L. Tan","affiliation":[],"nameIdentifiers":[]},{"name":"Wong, Andy","nameType":"Personal","givenName":"Andy","familyName":"Wong","affiliation":[],"nameIdentifiers":[]},{"name":"Appadoo, Dominique R. T.","nameType":"Personal","givenName":"Dominique R. T.","familyName":"Appadoo","affiliation":[],"nameIdentifiers":[]},{"name":"McNaughton, Don","nameType":"Personal","givenName":"Don","familyName":"McNaughton","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"High-resolution synchrotron FTIR spectroscopic analysis of the Coriolis interaction between the \u003ci\u003ev\u003c/i\u003e\u003csub\u003e10\u003c/sub\u003e = 1 and \u003ci\u003ev\u003c/i\u003e\u003csub\u003e8\u003c/sub\u003e = 1 states of ethylene-\u003ci\u003ecis\u003c/i\u003e-1,2-\u003ci\u003ed\u003c/i\u003e\u003csub\u003e2\u003c/sub\u003e"}],"publisher":"Taylor \u0026 Francis","container":{},"publicationYear":2016,"subjects":[{"subject":"Biophysics"},{"subject":"Space Science"},{"subject":"29999 Physical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Physical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Physical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Medicine"},{"subject":"Pharmacology"},{"subject":"59999 Environmental Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Earth and related environmental sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Earth and related environmental sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"39999 Chemical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Chemical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Chemical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Cancer"},{"subject":"111714 Mental Health","subjectScheme":"FOR"},{"subject":"FOS: Health sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Health sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Plant Biology"},{"subject":"FOS: Biological sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Biological sciences","subjectScheme":"Fields of Science and Technology (FOS)"}],"contributors":[],"dates":[{"date":"2016-05-24","dateType":"Created"},{"date":"2017-05-02","dateType":"Updated"},{"date":"2016","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1080/00268976.2016.1184341","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["55040 Bytes"],"formats":[],"version":null,"rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"The synchrotron Fourier transform infrared (FTIR) spectrum of the \u003ci\u003eb\u003c/i\u003e-type ν\u003csub\u003e10\u003c/sub\u003e band of ethylene-\u003ci\u003ecis\u003c/i\u003e-1,2\u003ci\u003e-d\u003c/i\u003e\u003csub\u003e2\u003c/sub\u003e (\u003ci\u003ecis\u003c/i\u003e-C\u003csub\u003e2\u003c/sub\u003eH\u003csub\u003e2\u003c/sub\u003eD\u003csub\u003e2\u003c/sub\u003e) was recorded at a resolution of 0.00096 cm\u003csup\u003e−1\u003c/sup\u003e in the 550–750 cm\u003csup\u003e−1\u003c/sup\u003e region. The measured FWHM of the lines was about 0.002 cm\u003csup\u003e−\u003c/sup\u003e\u003csup\u003e1\u003c/sup\u003e. The ν\u003csub\u003e10\u003c/sub\u003e band, centred at 662.871885(27) cm\u003csup\u003e−1\u003c/sup\u003e was found to be perturbed through a \u003ci\u003eb-\u003c/i\u003etype Coriolis resonance with the infrared inactive ν\u003csub\u003e8\u003c/sub\u003e at 759.9582(20) cm\u003csup\u003e−1\u003c/sup\u003e. In this work, 1989 infrared transitions of ν\u003csub\u003e10\u003c/sub\u003e were assigned for the first time. These perturbed and unperturbed infrared transitions were fitted with an rms deviation of 0.00033 cm\u003csup\u003e−1\u003c/sup\u003e using the Watson's \u003ci\u003eA\u003c/i\u003e-reduced Hamiltonian in the \u003ci\u003eI\u003csup\u003er\u003c/sup\u003e\u003c/i\u003e representation with three Coriolis terms to derive the rovibrational constants for \u003ci\u003ev\u003c/i\u003e\u003csub\u003e10\u003c/sub\u003e = 1 and \u003ci\u003ev\u003c/i\u003e\u003csub\u003e8\u003c/sub\u003e = 1 states. Ground state rovibrational constants up to two sextic terms were also derived from a fit of a total of 2532 ground state combination differences with arms deviation of 0.00030 cm\u003csup\u003e−1\u003c/sup\u003e from the infrared transitions of the present analysis and those determined previously. The ground state constants compared favourably to the equilibrium state constants from harmonic cc-pVTZ basis set at CCSD(T), MP2 and B3LYP levels. The rotational constants of ν\u003csub\u003e10\u003c/sub\u003e and ν\u003csub\u003e8\u003c/sub\u003e from this work agree well with those from anharmonic calculations.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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