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2005
Theory
C 1000
23- 002
A Computational and Experimental Study of the Structure and Raman and
77
Se NMR Spectra of S eX+3 and SeX2 (X: Cl, Br, I): FT-Raman Spectrum of
(SeI3)[AsF 6]. — The ability of MP2, B3PW91 and PBE0 methods to produce reliable
predictions of structural and spectroscopic properties of small selenium—halogen
molecules and cations is demonstrated by using 6-311G(d) and cc-pVTZ basis sets.
Optimized structures and vibrational frequencies agree closely with the experimental
information, where available. Raman intensities are also well reproduced at all levels
of theory. For the first time, the experimental solid state FT-Raman spectra of
(SeI3)[AsF 6] is reported and assigned. — (RAUTIAINEN, J. M.; WAY, T.; SCHATTE,
G.; PASSMORE*, J.; LAITINEN, R. S.; SUONTAMO, R. J.; VALKONEN, J.; Inorg.
Chem. 44 (2005) 6, 1904-1913; Dep. Chem., Univ. New Brunswick, Saint John, New
Brunswick E2L 4L5, Can.; Eng.) — Schramke
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