Can oxywater be made?

Journal Article · Thu Apr 11 04:00:00 EDT 1996 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/jp9529735· OSTI ID:249649

Huang, H H; Xie, Y; Schaefer, III, H F ^[1]

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1. Univ. of Georgia, Athens, GA (United States)

Ab initio quantum mechanical methods have been applied to an investigation of the oxywater (H{sub 2}OO)-hydrogen peroxide (HOOH) isomerization at high levels of theory. The investigation employed basis sets up to triple-{zeta} 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. 29 refs., 1 fig., 5 tabs.

• DOE Contract Number: FG05-94ER14428
• OSTI ID: 249649
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 15 Vol. 100; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
99 GENERAL AND MISCELLANEOUS
ACTIVATION ENERGY
BOND ANGLE
BOND LENGTHS
CALCULATION METHODS
DIPOLE MOMENTS
ENERGY LEVELS
HYDROGEN PEROXIDE
ISOMERIZATION
ISOMERS
MATHEMATICAL MODELS
QUANTUM MECHANICS
THEORETICAL DATA