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- W1978184013 abstract "The study of the pre resonance Raman effect of bis(sulfinylamino)sulfane, S(NSO)2, was performed in order to obtain information about the electronic excited state geometry of the molecule. The structure and conformation of S(NSO)2 were determined by ab initio calculations (HF3-21G, HF6-31G, HF3-21G∗ with an additional set of d-functions at the nitrogens, αd = 0.8, HF6-21G∗, HF6-31G∗ and MP26-31G∗). The molecule possesses C2v symmetry with both SO bonds in syn (cis) position with respect to the SN bonds. The vibrational spectra were also investigated. A complete assignment of the observed bands is proposed and correlated with results arising from theoretical calculations. Subsequently, a normal coordinate analysis is performed with the experimental data. Excited state geometries of S(NSO)2 were determined from experimental data using an expression relating the Raman intensities to the frequencies of the normal modes and the dimensionless displacements. It takes also into account both the difference in the electronic energy between the minimum of the fundamental state potential surface and the minimum of the excited state potential surface and the energy of the incident radiation. The excitation profile was calculated for the six incident radiations. Both, transferability of the RNSO configuration and ability of the pre resonance Raman effect studies to give results related to the molecular geometries were tested again." @default.
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- W1978184013 date "1997-10-01" @default.
- W1978184013 modified "2023-10-17" @default.
- W1978184013 title "Determination of the excited state geometry of NSO-containing compounds by means of the pre resonance Raman effect. Study on bis(sulfinylamino)sulfane, S(NSO)2" @default.
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- W1978184013 doi "https://doi.org/10.1016/s1386-1425(97)00087-5" @default.
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