Molecular Modelling 2017 - Sharmin
Appearance
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.