Search results for "infrared spectrum"
showing 4 items of 4 documents
High resolution study of the six lowest doubly excited vibrational states of PH2D
2005
Abstract The five lowest doubly excited deformational vibrational bands ν 4 + ν 6 , 2 ν 6 , ν 3 + ν 4 , ν 3 + ν 6 , and 2 ν 3 of PH 2 D have been recorded for the first time using a Bruker 120 HR interferometer with a resolution 0.0033 cm −1 and analysed. Some transitions belonging to a very weak band 2 ν 4 have been also assigned. From the fit 24 and 86, respectively, diagonal and resonance interaction parameters were obtained which reproduce 1089 upper energy levels obtained from more than 4600 assigned transitions with the rms deviation of 0.00059 cm −1 .
IR fingerprints of U(VI) nitrate monoamides complexes: a joint experimental and theoretical study.
2010
Infrared spectra of 0.5 mol·L-1 uranium(VI) nitrate monoamide complexes in toluene have been recorded and compared with infrared spectra calculated by DFT. The investigated monoamides were N,N- dimethylformamide (DMF), N,N-dibutylformamide (DBF), and N,N- dicyclohexylformamide (DcHF). The validity of DFT calculations for describing uranium nitrate monoamide complexes has been confirmed as a fair agreement between experimental and calculated spectra was obtained. Furthermore, a topological analysis of the electron density has been carried out to characterize monoamide-uranium interactions. From this work, it appears that the increase of stability of uranylmonoamide complexes may be directly …
Vibrational Spectrum of HXeSH revisited : Combined computational and experimental study
2020
Vibrational spectrum of HXeSH embedded in low-temperature matrix is experimentally studied. To support the spectrum interpretation, anharmonic vibrational analysis is performed using different models and basis sets and the data is compared with previous experimental and theoretical analyses. Computations of overtones and combination modes allowed for new band assignments. The HXeSH molecule exhibits high anharmonicity similarly as other molecules from the noble-gas hydride family. Comparison of the employed computational methods shows once again that the modelling of the noble-gas compounds faces theoretical challenges to yield quantitatively reliable results. peerReviewed
High resolution study of AsHD2: Ground state and the three bending fundamental bands v(3), v(4), and v(6)
2006
International audience; For the first time the infrared spectrum of the AsHD2 molecule has been measured in the region of the bending fundamental bands v(3), v(4), and v(6) on a Fourier transform spectrometer with a resolution of 0.0024 cm(-1) and analyzed. More than 5500 transitions with J(max) = 26 have been assigned and used both to obtain "ground state combination differences" and for the determination of upper state ro-vibrational energies of the triad (001000), (000100), and (000001). Rotational parameters including centrifugal distortion coefficients up to octic terms of the ground vibrational state were calculated by fitting more than 500 "ground state combination differences" with …