Can Oxywater Be Made?

Ab initio quantum mechanical methods have been applied to an investigation of the oxywater (H2OO)−hydrogen peroxide (HOOH) isomerization at high levels of theory. The investigation employed basis sets up to triple-ζ plus double polarization plus f functions (TZ2P+f) and levels of correlation up to c...

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Bibliographic Details
Published in:Journal of physical chemistry (1952) 1996-04, Vol.100 (15), p.6076-6080
Main Authors: Huang, Hsing Hua, Xie, Yaoming, Schaefer, Henry F
Format: Article
Language:English
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Summary:Ab initio quantum mechanical methods have been applied to an investigation of the oxywater (H2OO)−hydrogen peroxide (HOOH) isomerization at high levels of theory. The investigation employed basis sets up to triple-ζ plus double polarization plus f functions (TZ2P+f) and levels of correlation up to coupled cluster including single, double, and perturbatively treated connected triple excitations [CCSD(T)]. Harmonic vibrational frequencies are obtained via finite differences of analytic gradients. Their infrared intensities are also reported. The classical barrier for isomerization of oxywater is substantial (5.7 kcal/mol) at the highest level of theory. Correction for zero-point vibrational energies yields a predicted activation energy of 3.3 kcal/mol. The equilibrium dipole moment of oxywater is predicted to be substantial, namely 4.5 D. Thus, oxywater indeed awaits synthesis.
ISSN:0022-3654
1541-5740
DOI:10.1021/jp9529735