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Molekulaarorbitaal tekib aatomorbitaalide katkemise tulemusena, mille puhul ühised molekulaarorbitaalid vähendavad süsteemi koguenergiat. Igal molekulaarorbitaalil nagu ka aatomorbitaalil saab maksimaalselt olla 2 elektroni. Selle põhjus on elektronide kui fermionide puhul kehtiv Pauli keeluprintsiip. Seega ühele orbitaalile, mis omab samasugust

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