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SM ISO690:2012 GORINCHOY, Natalia, OGURTSOV, Ivan, ARSENE, Ion. Vibronic origin of the “skewed” anticline configuration of the hydrogen peroxide molecule. In: Chemistry Journal of Moldova, 2008, nr. 1(3), pp. 105-111. ISSN 1857-1727. |
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Chemistry Journal of Moldova | ||||||
Numărul 1(3) / 2008 / ISSN 1857-1727 /ISSNe 2345-1688 | ||||||
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Pag. 105-111 | ||||||
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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 confi gurations 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.
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Cuvinte-cheie hydrogen peroxide, electronic structure, pseudo Jahn-Teller effect |
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