Unformatted text preview: CE 561 Homework 5: (assigned 10/01/09, due 10/05/09) (1) Consider the reaction AlHCl + H AlH + HCl for which high-level quantum chemistry calculations have been used to compute the energies and vibrational frequencies of the reactants, transition state, and products. These calculations predict that the transition state is 3.3 kcal/mol higher in energy than the reactants, and the products are 18.9 kcal/mol lower in energy than the reactants (22.2 kcal/mol lower in energy than the transition state). These energy differences include zero- point energy, but not any thermal energy (they are energy differences at 0 K). The vibrational frequencies and moments of inertia for the molecules were computed to be: Species Vibrational Frequencies (cm-1 ) Moments of Inertia (amu 2 ) AlHCl 495 552 1734 2.0 71.9 73.9 AlH 1596 2.7 Transition State 1275 i 113 285 309 429 524 233 255 478 HCl 2845 1.6 Apply transition state theory to estimate the forward and reverse rate constants for this reaction at several temperatures ranging from 300 K to 2000 K. reaction at several temperatures ranging from 300 K to 2000 K....
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This document was uploaded on 07/08/2011.
- Fall '09