{"data":{"id":"10.6084/m9.figshare.c.3258979.v1","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.3258979.v1","prefix":"10.6084","suffix":"m9.figshare.c.3258979.v1","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":"Figshare","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":"Mental Health"},{"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":"2016-05-24","dateType":"Updated"},{"date":"2016","dateType":"Issued"}],"language":null,"types":{"ris":"GEN","bibtex":"misc","citeproc":"article","schemaOrg":"Collection","resourceType":"Collection","resourceTypeGeneral":"Collection"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1080/00268976.2016.1184341","relatedIdentifierType":"DOI"},{"relationType":"IsIdenticalTo","relatedIdentifier":"10.6084/m9.figshare.c.3258979","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":[],"formats":[],"version":null,"rightsList":[{"rights":"CC-BY","rightsUri":"http://creativecommons.org/licenses/by/3.0/us"}],"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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