Question
Asked Jan 15, 2020
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Write down the secular
determinant for naphthalene within the Hückel molecular orbital approximation

 

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Expert Answer

Step 1

Huckel molecular orbital is the simplified version of linear variational method which can be applied to the simple conjugated pi system. In Huckel theory only p pi orbital of the atom are used in the linear combination of atomic orbital.

According to HMO approximations, the columbic integral like H11, H22, H33 represents the energy of an electron on a particular atom in a molecule. Carbon atom in pi orbital are same and represent by a symbol α.

The resonance integral like H12. H23, H13 are taken to be zero if the atoms ate not directly bonded. If the atoms are directly bonded to each other then, the resonance integral taken to be β.

Atomic orbitals are normalized and all Sij is zero which is the poor approximation of this theory.

Step 2

The Huckel determinant for naphthalene having molecular formula C10H8 can be constructed using 10×10 secular determinant. The values of determinant are in...

Chemistry homework question answer, step 2, image 1
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