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04 - Chemistry 2000 Lecture 4 Renements of MO theory Marc R...

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Chemistry 2000 Lecture 4: Refinements of MO theory Marc R. Roussel
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Effective potential I Each electron configuration generates a particular effective potential energy for nuclear motion: shape of potential here depends on bonding interaction E vibrational levels R I The spacing between vibrational levels depends on the shape of the potential energy curve: Narrower well = stiffer bond = larger spacing
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Vibrational spectroscopy I The spacing between vibrational levels corresponds to photon frequencies in the infrared range. I Infrared (vibrational) spectroscopy therefore allows us to study the shape of the potential energy curve, albeit indirectly.
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Photoelectron spectroscopy I How do we know that the orbital occupancies predicted by MO theory are correct? I Photoelectron spectroscopy is similar in principle to the analysis of the photoelectric effect. I An atom or molecule is ionized using a photon of energy h ν . I The kinetic energy of the ejected electron is then K = h ν - I i where I i is the ionization energy of an electron in orbital i . I The ionization energy of an electron in a particular orbital is the negative of its orbital energy ( ε i ). I We measure K and calculate the orbital energy of occupied orbitals : - I i = ε i = K - h ν
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A complication: The ion formed also has vibrational levels.
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