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Practical 3 23bsa10132
Practical 3 23bsa10132
Aim
To perform energy minimization of diatomic molecules using a quantum mechanical
method.
Theory:
The energy minimization is a way to get the stable structure of molecule which
is the main aim of computational chemistry. The resultant molecular structure is
refereed as “Optimized geometry”. Here, we mainly do the minimization of
energy as the function of nuclear coordinate.
Let us take the Energy (E) is a function of cartesian coordinate (‘x,y,z’) of a given
molecular structure i.e;, E (xyz), and represented as E(Q). As the geometry
changes its energy also varies. We change the geometry of the molecule is such
a way that energy gets minimum. This will be the most stable structure, and
known as “Optimized geometry”.
Mathematically,
We do the following operations:
And,
Procedure:
Build the oxygen molecule using ChemCompute server or any other
molecular builder.
Prepare the input for “Geometry Optimization” calculation. Choose an
appropriate
method and basis set.
Submit the job by clicking on submit button.
Note down the optimized energy of the molecule.
Report the cartesian optimized geometry of oxygen molecule.
Results:
Draw these molecules with initial bond distance of > 2 Angstrom and
optimize it. Report the