Chap10-SuppHW

# Chap10-SuppHW - Supplementary Home Work Problems Chapter 10...

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Supplementary Home Work Problems Chapter 10 S10.1 Qualitative Questions (see PowerPoint slides and class notes for answers) (a) As discussed in class, he Secular Determinant is the determinant of the coefficients of the homogeneous linear equations which result from use of the Variational Theorem to minimize the energy. Why must the Secular Determinant equal zero? (b) To compute the dissociation energy of H 2 + , one calculates E(H 2 + ) and subtracts this energy from a reference energy; i.e. D e = E ref – E(H 2 + ). What is the reference state for this calculation? (c) It was shown in class that when the dissociation energy of H 2 + was computed using a linear combination of 6 atomic orbitals on each H atom, the calculated value of D e actually increased rather than decreased. Is this a violation of the Variational Principle? Why or why not? (d) Sketch the σ g 2p (bonding) orbital and σ u * 2p (antibonding) orbital in homonuclear diatomic molecules. What do the subscripts “g” and “u” stand for? (e) Sketch one of the π u 2p (bonding) orbitals and one of the π g * 2p (antibonding) orbitals. What do the subscripts “u” and “g” stand for? (f) One of the σ molecular orbitals in the diatomic molecule, C 2 , is given approximately by: Is this a bonding or antibonding orbital? Why? (g) One of the

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Chap10-SuppHW - Supplementary Home Work Problems Chapter 10...

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