Ab Initio Calculations of the Hydrogen Peroxide-Hydrogen Halide Complexes (HOOH.cntdot..cntdot..cntdot.XH, X = F, Cl)

1994 ◽  
Vol 98 (32) ◽  
pp. 7819-7822 ◽  
Author(s):  
J. A. Dobado ◽  
Jose Molina Molina
Keyword(s):  
Hydrogen Peroxide ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hydrogen Halide ◽  
Halide Complexes

Complexation of hydrogen peroxide with polyvinylpyrrolidone: ab initio calculations

2001 ◽  
Vol 37 (2) ◽  
pp. 375-379 ◽  
Author(s):  
E.F Panarin ◽  
K.K Kalninsh ◽  
D.V Pestov
Keyword(s):  
Hydrogen Peroxide ◽  
Ab Initio Calculations ◽  
Ab Initio

scholarly journals Vibronic Origin of the “SKEWED” Anticline Configuration of the Hydrogen Peroxide Molecule

2008 ◽  
Vol 3 (1) ◽  
pp. 105-111
Author(s):  
N. N. Gorinchoy ◽  
I. Ya. Ogurtsov ◽  
Ion Arsene
Keyword(s):  
Hydrogen Peroxide ◽  
Electronic Structure ◽  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Adiabatic Potential ◽  
Potential Energy Curves ◽  
High Symmetry ◽  
Analytical Expression ◽  
Peroxide Molecule

The vibronic origin of instability of the symmetrical forms (D¥ h, C2h and C2v) of the hydrogen peroxide molecule H2O2 was revealed using ab initio calculations of the electronic structure and the adiabatic potential energy curves. The vibronic constants in this approach were estimated by fitting of the ab initio calculated adiabatic potential in the vicinity of the high-symmetry nuclear configurations to its analytical expression. It was shown that the equilibrium “skewed” anticline shape of the C2 symmetry can be realized in two ways: D¥h ® C2v® C2 or D¥h ® C2h® C2 with the decreasing of the adiabatic potential energy at every step.

scholarly journals The Theoretical Study of Some Reactions with the Participation of OH and HO2 Radicals

2008 ◽  
Vol 3 (2) ◽  
pp. 109-113
Author(s):  
Ion Arsene
Keyword(s):  
Experimental Data ◽  
Hydrogen Peroxide ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Study ◽  
Energy Profiles

The geometry of the H 2 O2 , OH , HO2 , O2 particles and the energy profiles of the initial reactions between them, that are supposed to take place during the process of decomposition of hydrogen peroxide, were studied by ab initio calculations. It was shown that the differences between the energies of reactants and the products of all analysed reaction are positive values and correlate with the experimental data.

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