Abstract
In order to determine the lowest energy isomer of the hydroperoxyl radical dimer, H2O4, ab initio quantum mechanical methods were employed to predict the geometrical structures, relative energies, harmonic vibrational frequencies, and associated IR intensities of both open chain and cyclic isomers. Two minima were located on the open chain potential energy surface, one of C2 symmetry and one of C1 symmetry. The relative energies of the different H2O4 structures vary strongly with level of theory. The most reliable treatment used in the present study predicted that the global minimum is the closed-shell C1 chain isomer which is lower in energy than the planar C2h triplet cyclic isomer by 1.6 kcal mol-1 including zero-point vibrational energy corrections. It is argued that both structures should be observable, depending on the method of preparation. © 1997 American Institute of Physics.
Recommended Citation
J. T. Fermann et al., "The Hydroperoxyl Radical Dimer: Triplet Ring or Singlet String?," Journal of Chemical Physics, vol. 106, no. 12, pp. 5102 - 5108, American Institute of Physics, Feb 1997.
The definitive version is available at https://doi.org/10.1063/1.473530
Department(s)
Chemistry
Publication Status
Available Access
International Standard Serial Number (ISSN)
0021-9606
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2024 American Institute of Physics, All rights reserved.
Publication Date
22 Feb 1997
