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Geometry Optimization Lab Activity
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In this lab we will be optimizing the geometry of a water molecule. In order
to do this, you will need:
 Waltz Interface on ChemViz
 Spreadsheet
 ZMatrix Converter
Procedure
 On your spreadsheet, create two columns, one titled "Bond Angle" and the
other "Energy." In your "Bond Angle" column, list the angles beginning with
180 degrees and decreasing in increments of 10 until you get to 90
degrees.
 Next, determine an initial geometry for a water molecule. Do this by first
placing the Oxygen atom at (0,0,0) and then determining the initial bond
lengths.
 Put this initial geometry into the ZMatrix converter and determine the
Cartesian Coordinates for your molecule.
 Now, use the Waltz Interface in ChemViz to calculate the energy of this
molecule.
 Repeat steps 24 for different angles ranging from 90180 degrees in
increments of 10 degrees.
 Save your results in the spreadsheet you already created.
 Once you have collected all your data, graph your results as a connected
scatter plot. Put the 'Angle' values on the xaxis and 'Energy' values on the
yaxis.
 Using your graph, estimate the minimum of your line plot. Narrow your
range (angle values) and repeat steps 17 with angles decreasing in increments
of 1 in order to find the most accurate angle that optimizes the water
molecule geometry.
