Problem_Set_3

Problem_Set_3 - Chemistry 120A Spring Semester, 2009....

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Chemistry 120A Spring Semester, 2009. Problem Set 3 Due Wed. Feb. 18, 2009. 1. Make simple 2-level models for forward and back-donation between BF 3 (electron acceptor) and NH 3 (electron donor) based on the following data: BF3 ionization energy = +15 eV, electron affinity = + 2.5 eV NH3 ionization energy = +10 eV electron affinity = - 2.0 eV (a) Make an estimate for the relevant HOMO and LUMO energies from the data above (explain the basis for your estimate). (b) Make a guess for what the matrix element coupling HOMO(NH 3 ) with LUMO(BF 3 ) should be (sign, magnitude), explaining your reasoning carefully (energy or spatial considerations). The geometry of the complex is F 3 B…NH 3 . (c) Then construct and diagonalize the 2 by 2 matrix describing electron donation from NH 3 to BF 3 and report your predicted energy lowering in kcal/mol (1 eV ~ 25 kcal/mol), and show the new eigenvector you obtain and discuss it. (d) Repeat steps (b) and (c) for HOMO(BF
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This note was uploaded on 02/22/2010 for the course CHEM N/A taught by Professor Head-gordon during the Spring '09 term at Berkeley.

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Problem_Set_3 - Chemistry 120A Spring Semester, 2009....

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