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

<p>The synchrotron Fourier transform infrared (FTIR) spectrum of the <i>b</i>-type ν₁₀ band of ethylene-<i>cis</i>-1,2<i>-d</i>₂ (<i>cis</i>-C₂H₂D₂) was recorded at a resolution of 0.00096 cm⁻¹ in the 550–750 cm⁻¹ region. The measured FWHM of the lines was about 0.002 cm⁻¹. The ν₁₀ band, centred at 662.871885(27) cm⁻¹ was found to be perturbed through a <i>b-</i>type Coriolis resonance with the infrared inactive ν₈ at 759.9582(20) cm⁻¹. In this work, 1989 infrared transitions of ν₁₀ 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 <i>A</i>-reduced Hamiltonian in the <i>I^r</i> representation with three Coriolis terms to derive the rovibrational constants for <i>v</i>₁₀ = 1 and <i>v</i>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. 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 ν₁₀ and ν₈ from this work agree well with those from anharmonic calculations.</p

Additional file 2: Additional Results. of Osteoporotic fractures and obesity affect frailty progression: a longitudinal analysis of the Canadian multicentre osteoporosis study

This document presents additional results of the analysis. It contains 2 figures (Supplemental Figures S1a and S1b) and 23 tables (Supplemental Tables S1 to S23) (DOCX 281 kb