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.
Description
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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- Repository landing page figshare.com/collections/High-resolution_synchrotron_FTIR_spectroscopic_ana… ↗
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- DOI doi.org/10.6084/m9.figshare.c.3258979 ↗
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- IsSupplementTo 10.1080/00268976.2016.1184341 doi.org/10.1080/00268976.2016.1184341 ↗
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Topics
- Stated by source
- Biological sciences · Chemical sciences · Earth and related environmental sciences · Physical sciences
- From keywords
- Cancer · Medicine & Health
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| DataCite | 10.6084/m9.figshare.c.3258979 | 12 d ago | JSON v1 |
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