1. Derive the following expression for the bonding and antibonding orbitals of a heteronuclear diatomic molecule consisting of two electrons in a molecular orbital of the form y = cAA + CBB with atomic orbitals A and B. Let aA=HAA, AB=HBB, B=HAB=HBA, SAA=SBB=1, and, as a simplification, let SAB=SBA=S=0 (zero-overlap approximation). Note that the assumption of SAB=SBA=S=0 is used simply to get a more transparent expression. Show that the secular determinant is given by a, - E = 0 - E and energies are given by 1/2 2B E̟ = }(a, +a,)±±(a,- For B<0, E. is the lower energy solution.

1. Derive the following expression for the bonding and antibonding orbitals of a heteronuclear diatomic molecule consisting of two electrons in a molecular orbital of the form y = cAA + CBB with atomic orbitals A and B. Let aA=HAA, AB=HBB, B=HAB=HBA, SAA=SBB=1, and, as a simplification, let SAB=SBA=S=0 (zero-overlap approximation). Note that the assumption of SAB=SBA=S=0 is used simply to get a more transparent expression. Show that the secular determinant is given by a, - E = 0 - E and energies are given by 1/2 2B E̟ = }(a, +a,)±±(a,- For B<0, E. is the lower energy solution.

Chemistry: An Atoms First Approach

2nd Edition

ISBN:9781305079243

Author:Steven S. Zumdahl, Susan A. Zumdahl

Publisher:Steven S. Zumdahl, Susan A. Zumdahl

Chapter4: Molecular Structure And Orbitals

Section: Chapter Questions

Problem 78E: The diatomic molecule OH exists in the gas phase. The bond length and bond energy have been measured...

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