TITLE

Comment on ‘‘Infrared spectrum and theoretical study of the dinitrogen pentoxide molecule (N2O5) in solid argon’’ [J. Chem. Phys. 104, 7836 (1996)]

AUTHOR(S)
Zhun, Ilya; Zhou, Xuefeng; Liu, Ruifeng
PUB. DATE
December 1996
SOURCE
Journal of Chemical Physics;12/22/1996, Vol. 105 Issue 24, p11366
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Density functional theory using B3LYP functional predicts the structural and IR spectral features of N2O5 accurately. The disagreement between DFT and observed IR frequencies reported in a recent paper is due to incorrect vibrational assignment. Agreement between the calculated observed isotope shifts indicates that the major product of the reaction between NO2 and 18O3 is more likely NO2–O–NO18O instead of NO2–18O–NO2. © 1996 American Institute of Physics.
ACCESSION #
9815300

 

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