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THE CARBODIIMIDE SPECTRUM IN THE WAVENUMBER RANGE OF $450-1000 cm^{-1}$ AND IN THE THz REGION

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/13718

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Title: THE CARBODIIMIDE SPECTRUM IN THE WAVENUMBER RANGE OF $450-1000 cm^{-1}$ AND IN THE THz REGION
Creators: Jabs, Wolfgang; Koput, J.; Winnewisser, M.; Belov, S. P.; Klaus, Th.; Winnewisser, G.
Issue Date: 1996
Abstract: Carbodiimide, HNCNH, is an accidently nearly symmetric top molecule ($\approx= -0.99999537$) and it undergoes internal rotation hindered by a cis and a trans energy barrier of nearly equal height of about $2070 cm^{-1}$. This internal motion leads to torsional splittings of the rotational energy levels, which shows an unusual dependence on the $K_{a}$ rotational quantum number. The strong coupling between the torsional and the HNC bending motion leads to rotationally dependent contributions to the effective torsional potential function. To extend our knowledge about these complex internal motions and the structure of the molecule we recorded the spectrum of the equilibrium mixture of carbodiimide and cyanamide, $H_{2}NCN$, with a Bruker IFS 120HR in the range from 450 to $1000 cm^{-1}$. Unfortunately the strong dominance of cyanamide (approximately 115:1 at $110^{\circ} C$) makes it very difficult to identify the torsional fundamental vibration. However, the antisymmetric HNC-bending fundamental could be analysed. To support the assignment procedure ab - initio calculations using the CCSD(T) method had been carried out. Spectra of the terahertz region offer the opportunity to study another remarkable property of the molecule, namely the recently observed inversion of the $K_{a} = 2$ energy $levels^{a}$ and the shift of the $K_{a} = 1$ levels due to a centrifugal distortion interaction with $\Delta K_{a} =4$. We have measured and analysed the $^{r}Q_{1}$ branch at 1.1 THz. The analysis of the terahertz data and the infrared data in the light of the recent ab-initio calculations will be presented
URI: http://hdl.handle.net/1811/13718
Other Identifiers: 1996-WE-08
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