VIBRONIC ORIGIN OF THE “SKEWED” ANTICLINE CONFIGURATION OF THE HYDROGEN PEROXIDE MOLECULE

Abstract

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.

Keywords

• hydrogen peroxide
• electronic structure
• pseudo Jahn-Teller effect