MOLECULAR GEOMETRY OPTIMIZATION

1. OBJECTIVE
The objective of this simulation is to optimize the molecular geometry of the given molecules
using computational methods. The molecules such as ammonia, water and methane are the target
systems to optimize. To compare the calculated geometrical parameter with experimental values.
2. PRINCIPLE
A geometry optimization is the process of changing the system's geometry (the nuclear coordinates
and potentially the lattice vectors) to minimize the total energy of the systems. In the field of
computational chemistry, energy minimization is the process of finding an arrangement in space
of a collection of atoms where, the net inter-atomic force on each atom is acceptably close to zero
and the position on the potential energy surface (PES) is a stationary point.
3. Softwares
Gaussian and GaussView,
4. PROCEDURE
The optimization of molecular structure includes following steps.
1. Draw the water, ammonia and methane molecules structures individually using
GaussView.
2. Do the cleanup (Relaxation) of molecules.
3. Optimize the geometry of each molecule individually by using HF/6-31G model chemistry
(Ground State).
4. After optimization, calculate the geometrical parameters namely, bond length, bond angle from
the optimized structure. Then write it down in the table.
5. Finally, compare the experimental parameters with simulated results.
5. RESULT
TABLE-I (Details of Model Chemistry)
Compound H2 O NH3 CH4
Job
Theory
Basis Set

TABLE-II (Geometry Optimization)

Experimental Optimized
Compound Bond Length Bond Angle Bond Length Bond Angle
(A0) (Degree) (A0) (Degree)
H2O 0.96 104.5
NH3 1.01 107.3
CH4 1.09 109.5