ps2_solution - Solution to 10.675 Homework #2 due 10/7/04...

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Solution to 10.675 Homework #2 due 10/7/04 1) For the following gas-phase reaction: H 2 + I 2 Æ 2 HI (a) First optimize each structure using Hartree-Fock, 3-21G, (RHF/3-21G) and calculate thermodynamic data by performing a frequency analysis, including the change in standard-state enthalpy and Gibbs free energy of reaction. (b) Using the checkpoint file that results from (a), perform a single point calculation using the basis sets assigned to your number (see next page). How does this change the standard-state enthalpy of reaction determined in (a)? (You need not perform another geometry optimization or frequency calculation. Note, in particular, to perform a frequency calculation, you must first perform a geometry optimization using the same method and basis set as in your frequency calculation. Why?) Also, perform optimizations using your method and report the differences in standard state enthalpies and Gibbs free energy of reaction. (c) Compare your thermodynamic and structural results with experimental data, for example
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This note was uploaded on 11/27/2011 for the course CHEMICAL E 20.410j taught by Professor Rogerd.kamm during the Spring '03 term at MIT.

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ps2_solution - Solution to 10.675 Homework #2 due 10/7/04...

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