A theoretical study of P4O10: vibrational analysis, infrared and Raman spectra

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 th...

Full description

Saved in:
Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2004-07, Vol.60 (8-9), p.1947-1955
Main Authors: Jensen, James O, Banerjee, Ajit, Zeroka, Daniel, Merrow, Clifton N, Gilliam, Sean J, Kirkby, Scott J
Format: Article
Language:English
Subjects:
Electrons
Molecular Structure
Phosphorus Compounds - chemistry
Spectrophotometry, Infrared
Spectrum Analysis, Raman
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1386-1425
DOI:10.1016/j.saa.2003.09.026