Calculate the Hückel molecular orbital energies of the planar radical (i.e., one nonpaired electron) CH2CHCH2•.Derivethe molecular wavefunction and sketch the molecular orbitals for the lowest energy state. Hint:LCAO-MO principle, use p"(i=1-3) as atomic orbitals.What is the first/minimal electronic excitation energy? Hint:HOMO to LUMO transition.

Calculate the Hückel molecular orbital energies of the planar radical (i.e., one nonpaired electron) CH2CHCH2•.Derivethe molecular wavefunction and sketch the molecular orbitals for the lowest energy state. Hint:LCAO-MO principle, use p"(i=1-3) as atomic orbitals.What is the first/minimal electronic excitation energy? Hint:HOMO to LUMO transition.

Principles of Modern Chemistry

8th Edition

ISBN:9781305079113

Author:David W. Oxtoby, H. Pat Gillis, Laurie J. Butler

Publisher:David W. Oxtoby, H. Pat Gillis, Laurie J. Butler

Chapter6: Quantum Mechanics And Molecular Structure

Section: Chapter Questions

Problem 71AP: The MO of the ground state of a heteronuclear diatomicmoleculeAB is mol=CAA+CBB If a bonding...

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The MO of the ground state of a heteronuclear diatomicmoleculeAB is mol=CAA+CBB If a bonding electron spends 90% of its time in an orbital A on atom A and 10% of its time in B on atom B, what are the values of CA and CB ? (Neglect the overlap of the two orbitals.)
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