School of Advanced Sciences and Languages, Chemistry
Introduction to Computational Chemistry
Name: Jaskeerat Singh Branch: CSE (Gaming)
Registration Number:24BCG10074 Duration: 90 min.
Date:
Practical 2: Energy Minimization of Diatomic Molecules
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:
∂𝐸(𝑄)
∂𝑄
= 0
And,
2
∂ 𝐸(𝑄)
∂𝑄
> 0
Procedure:
● Build the oxygen molecule using Avogadro software.
● Prepare the orca input for energy minimization 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 and optimize it. Report the optimized energy.
S. No. Molecule Optimized Energy Bond Distance (Å)
(Hartree) Initial Optimized
1 O2 -149.530706 2.911 1.282
2 H2 -1.131333 1.986 0.708
3 Cl2 -918.909297 2.220 2.012
4 Br2 -5144.725540 3.517 2.292
5 I2 -167.270509 5.912 2.652
