Solution to 10.675
Homework #2
due 10/7/04
1) For the following gasphase reaction:
H
2
+ I
2
Æ
2 HI
(a) First optimize each structure using HartreeFock, 321G, (RHF/321G) and calculate
thermodynamic data by performing a frequency analysis, including the change in standardstate 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 standardstate 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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 Spring '03
 RogerD.Kamm
 Thermodynamics, Enthalpy, pH, Reaction, Energy, Entropy, Gibbs

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