Geometry Optimization Lab Activity
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- Scientists use three measurements to define a molecule's geometry:
- Bond Angles (measured in degrees)
- Bond Lengths (measured in angstroms)
- Dihedral Angles (measured in degrees)
- The optimal geometry of a molecule is the geometry that corresponds to the
lowest single point energy calculation of the molecule.
- Potential Energy Surfaces (PES) are
mathematical representations of various geometries and their
corresponding single point energies.
- PES can be used to find quick estimates of the optimal molecular geometry
by locating the minimum point
on the graph.
- Computer programs that calculate optimal molecular geometries use three types of calculations:
- Molecular Mechanics
- ab initio
- In order to run a geometry optimization on the computer, you must enter an
initial set of cartesian coordinates and a basis set.