title: A theoretical study of P4O10: vibrational analysis, infrared and Raman spectra.
abstract: The normal mode frequencies and the corresponding vibrational assignments of tetraphosphorus decaoxide (P4O10) in tetrahedral (Td) 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.
authors.affiliation: US Army Edgewood Chemical and Biological Center, AMSSB-RRT, Proving Ground, Aberdeen, MD 21010-5423, USA. james.jensen@sbccom.apgea.army.mil
authors.forename: James O
authors.initials: JO
authors.lastname: Jensen
authors.forename: Ajit
authors.initials: A
authors.lastname: Banerjee
authors.forename: Daniel
authors.initials: D
authors.lastname: Zeroka
authors.forename: Clifton N
authors.initials: CN
authors.lastname: Merrow
authors.forename: Sean J
authors.initials: SJ
authors.lastname: Gilliam
authors.forename: Scott J
authors.initials: SJ
authors.lastname: Kirkby
mesh_terms: D004583:Electrons; D015394:Molecular Structure; D017553:Phosphorus Compounds / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D017553:Phosphorus Compounds; C012500:phosphorus pentoxide