Jahn-Teller effect study of structural deformetion of OF2,OCl2 , OBr2, OI2

Publish Year: 1397
نوع سند: مقاله کنفرانسی
زبان: English
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ISPTC21_066

تاریخ نمایه سازی: 30 دی 1397

Abstract:

The structural properties of OF2, OCl2, OBr2,OI2 have been examined by means ofB3LYP/Def2-TZVPP and LC-wPBE/ Def2-TZVPP and CCSD(T)/ Def2-TZVPP level theoryinterpretations. The results obtained showed the expected ground state structure for compound islinear.(D∞h symmetry) .The distortion of the high-symmetry configuration of compound is due tothe pseudo Jahn-Teller effect(PJTE), which is the only source of instability of high-symmetryconfiguration in nondegenerate states.The distortion is due to the mixing of the ground ∑(+)(g) andexcited II(u) states [1].

Authors

A Esmaeili

Department of Chemistry, Education, Mahallat, Iran