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Data · collection · 2016

High-resolution synchrotron FTIR spectroscopic analysis of the Coriolis interaction between the v 10 = 1 and v 8 = 1 states of ethylene- cis -1,2- d 2

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The synchrotron Fourier transform infrared (FTIR) spectrum of the b -type ν 10 band of ethylene- cis -1,2 -d 2 ( cis -C 2 H 2 D 2 ) was recorded at a resolution of 0.00096 cm −1 in the 550–750 cm −1 region.

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The measured FWHM of the lines was about 0.002 cm − 1 . The ν 10 band, centred at 662.871885(27) cm −1 was found to be perturbed through a b- type Coriolis resonance with the infrared inactive ν 8 at 759.9582(20) cm −1 .

In this work, 1989 infrared transitions of ν 10 were assigned for the first time. These perturbed and unperturbed infrared transitions were fitted with an rms deviation of 0.00033 cm −1 using the Watson's A -reduced Hamiltonian in the I r representation with three Coriolis terms to derive the rovibrational constants for v 10 = 1 and v 8 = 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 −1 from the infrared transitions of the present analysis and those determined previously.

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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 10 and ν 8 from this work agree well with those from anharmonic calculations.

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DataCite10.6084/m9.figshare.c.325897912 d agoJSON v1
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concepts[disease].local:disease:cancermapping · DataCitevocabulary-mapper@1.0.0keywords['Cancer']
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