A link between the second-order Jahn-Teller effect and the highest occupied molecular orbital postulate for molecular shapes
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For a closed-shell molecule, a connection is drawn between two recent models for molecular shapes, namely, those based on the second-order Jahn-Teller (SOJT) effect and the highest occupied molecular orbital (HOMO) postulate respectively. Two necessary and sufficient conditions are derived within the molecular orbital framework for the approximation inherent in the SOJT model to be valid. One of these conditions is akin to the HOMO postulate.
KeywordsJahn-Teller effect HOMO postulate molecular geometry
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