1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
|
==================
Atomization energy
==================
The following script will calculate the atomization energy of a
nitrogen molecule:
.. literalinclude:: N2.py
First, an ``Atoms`` object containing one nitrogen is created and a
fast EMT calculator is attached to it simply as an argument. The total
energy for the isolated atom is then calculated and stored in the
``e_atom`` variable.
The ``molecule`` object is defined, holding the nitrogen molecule at
the experimental bond length. The EMT calculator is then attached to
the molecule and the total energy is extracted into the ``e_molecule``
variable.
Running the script will produce the output::
Nitrogen atom energy: 5.10 eV
Nitrogen molecule energy: 0.44 eV
Atomization energy: 9.76 eV
|
