View source for Molecular Modelling 2017 - Sharmin

== NH<sub>3</sub> ==

Bond distance = 1.01798

H-N-H Bond angle = 109.471

<pre>

Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000072     0.001800     YES
 RMS     Displacement     0.000035     0.001200     YES
 Predicted change in Energy=-5.986265D-10
 Optimization completed.

</pre>



'''Vibrational Analysis'''

how many modes do you expect from the 3N-6 rule? - 6 modes

which modes are degenerate (ie have the same energy)?

which modes are "bending" vibrations and which are "bond stretch" vibrations?

Bond Stretch: 1, 4, 5, 6 / Bending: 2, 3

which mode is highly symmetric? - 4

one mode is known as the "umbrella" mode, which one is this? - 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? - 3


==H<sub>2</sub>==

<pre>


         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES
 Predicted change in Energy=-1.164080D-13
 Optimization completed.
</pre>


== N<sub>2</sub> ==

<pre>

Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES
 Predicted change in Energy=-3.401204D-13
 Optimization completed.

</pre>



== Haber Bosch Reaction ==

<b> N<sub>2</sub> + 3 H<sub>2</sub> → 2 NH<sub>3</sub> </b>

E(NH3)=

2*E(NH3)=

E(N2)=

E(H2)=

3*E(H2)=

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=


== Cl<sub>2</sub> ==

<pre>

Item               Value     Threshold  Converged?
 Maximum Force            0.000043     0.000450     YES
 RMS     Force            0.000043     0.000300     YES
 Maximum Displacement     0.000121     0.001800     YES
 RMS     Displacement     0.000172     0.001200     YES
 Predicted change in Energy=-5.277167D-09
 Optimization completed.

</pre>