Investigation of Jahn-Teller Effect in Distortion of OX2 (X=Cl. Br. I) Molecular System
Subject Areas :
Reza Fazaeli
1
,
Ali Esmaeili
2
,
esmat Mohammadinasab
3
1 - Chemistry Department, Faculty of Basic Sciences, South Tehran Branch, Islamic Azad university, Tehran, Iran
2 - Department of Chemistry, Islamic Azad University, Arak Branch
3 - Chemistry Department, Faculty of Basic Sciences, Arak Branch, Islamic Azad University
Keywords: coupling constant, Stability Energy, NBO, The Jan-Teller effect,
Abstract :
Pseudo Jan-Teller effect is discussed as the one of the most factors in structural instability in OX2(X=Cl,Br,I) molecules. ِ Distortion from linear geometry is known as Pseudo-Jahn-Teller effect. This effect convert the high-symmetry structure to the low-symmetry. Effective parameters in vibrational constant between [HOMO(-1) Πu to LUMO(Ʃg)] is investigated in linear geometry (D∞h) calculations in LC-wPBE/Def2-TZVPP، B3LYP/Def2-TZVPP and MP2/Def2-TZVPP level of theory generates structural parameters , corrected electronic energy, electronegativity and hardness.Mutual effect of [Lp(3)X to σ*(1)O-X] gives Stability Energy (E(2) ),vibrational coupling costant(Fij) and energy gap between above mentiond orbitals (Δ) .The interactions and effectiveness of these parameters with the structural parameters of the desired compounds were the focus of the study.
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