Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 60, Issue 8-9, Pages 1947-1955Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2003.09.026
Keywords
vibrations; normal mode frequencies; infrared spectra; Raman spectra; tetraphosphorus decaoxide
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The normal mode frequencies and the corresponding vibrational assignments of terraphosphorus decaoxide (P4O10) in tetrahedral (T-d) symmetry are examined theoretically and experimentally. The Gaussian 98 set of quantum chemistry codes at the HF/6-311G*, MP2/6-311G*, and DFT/B3LYP/6-311G* levels of theory are used. By comparison to experimental normal mode frequencies deduced by Gilliam et al. [J. Phys. Chem. B 107 (2003) 2892], Chapman [Spectrochim. Acta A, 24 (1968) 1687], Beattie et al. [J. Chem. Soc. A (1970) 449], Konings et al. [J. Mol. Spectrosc. 152 (1992) 29] and the present work, correction factors for predominant vibrational motions are determined and compared. Normal modes were decomposed into five non-redundant motions (P-O stretch, P=O stretch, P-O-P bend, P-O-P wag, and P=O wag). Standard deviations found for the HF, MP2, and DFT corrected frequencies compared to experiment are 9, 5, and 4 cm(-1), respectively. Electron distribution for selected molecular orbitals is considered. (C) 2003 Elsevier B.V. All rights reserved.
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