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Molecular Modelling 2017 - Sharmin

From ChemWiki

NH3

Bond distance = 1.01798

H-N-H Bond angle = 109.471


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.


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


H2



         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.


N2


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.


Haber Bosch Reaction

N2 + 3 H2 → 2 NH3

E(NH3)=

2*E(NH3)=

E(N2)=

E(H2)=

3*E(H2)=

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=


Cl2


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.