View source for Rep:Mod:YW7216

===<u>NH<sub>3</sub></u>===
<u>Calculation Method</u>     RB3LYP

<u>Basis set</u>     6-31G(d.p)

<u>Final energy E(RB3LYP)</u>    -56.44397188 a.u.

<u>Point group</u>     C3V

<u>RMS gradient norm</u>   0.00000485 a.u.


<jmol><jmolApplet>
  <title>NH3</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>YWU NH3 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>


<u>N-H bond length</u>    1.30Å

<u>H-N-H bond angle</u>   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
</pre>


[[File:Vibration NH3.PNG ]]

1.3 modes are expexted from 3N-6

2.mode5 and mode6 are degenerate, mode2 and mode3 are also degenerate.

3.mode1, 2 and 3 are bending vibrations and mode 4, 5 and 6 are stretching vibrations.

4.mode1, 3, 4 and 6 are highly symmetric.

5.mode1 is the umbrella vibration mode

6.Three bands would be expected in the experimental spectrum.



<u>Atomic charges</u>

charge on N atom =-1.125e

charge on H atom = 0.375e




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


<u>Calculation Method</u>     RB3LYP

<u>Basis set</u>     6-31G(d.p)

<u>Final energy E(RB3LYP)</u>    -109.52359111 a.u.

<u>Point group</u>     D*H

<u>RMS gradient norm</u>  0.02473091 a.u.

<u>N-N bond length</u>   1.10550 Å

<u>N-N bond angle</u>   180°


<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=-3.401020D-13
 Optimization completed.
    -- Stationary point found.
</pre>


<jmol><jmolApplet>
  <title>N2</title>
  <color>black</color>
  <size>200</size>
<uploadedFileContents>YWU N2 OPTF POP.LOG </uploadedFileContents>
</jmolApplet></jmol>

charge  0e



[[File:Vibration N2.PNG]]

1. N2 is linear, 1 mode from 3N-5 is expected



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


<u>Calculation Method</u>     RB3LYP

<u>Basis set</u>     6-31G(d.p)

<u>Final energy E(RB3LYP)</u>    -1.15928020 a.u.

<u>Point group</u>     D*H

<u>RMS gradient norm</u>  0.09719500 a.u.

<u>H-H bond length</u>   0.60000 Å

<u>H-H bond angle</u>   180°

charge 0e



<jmol><jmolApplet>
  <title>H2</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>YWU H2 OPTF POP.LOG </uploadedFileContents>
</jmolApplet></jmol>


[[File:Vibration H2.PNG]]

<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.
    -- Stationary point found.
</pre>


===<u>Reactivity</u>===



E(NH3)= -56.44397188 a.u

2*E(NH3)= -112.8879438  a.u.

E(N2)= -109.52359111 a.u.

E(H2)= -1.15928020  a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=0.11348791  a.u. = 297.9625077 kJ/mol

The gaseous reactants are more stable.

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


<u>Calculation Method</u>     RB3LYP

<u>Basis set</u>     6-31G(d.p)

<u>Final energy E(RB3LYP)</u>    -920.34853293 a.u.

<u>Point group</u>     D*H

<u>RMS gradient norm</u>  0.01404387 a.u.

<u>Cl-Cl bond length</u>   2.04174 Å

<u>Cl-Cl bond angle</u>   180°

charge 0e


<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=-5.277217D-09
 Optimization completed.
    -- Stationary point found.
</pre>


<jmol><jmolApplet>
  <title>Cl2</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>YWU CL2 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>


[[File:Vibration Cl2.PNG]]

charge 0e

===<u>CO</u>===


<u>Calculation Method</u>     RB3LYP

<u>Basis set</u>     6-31G(d.p)

<u>Final energy E(RB3LYP)</u>    -113.28443706 a.u.

<u>Point group</u>     C*V

<u>RMS gradient norm</u>  0.11032915 a.u.

<u>C=O bond length</u>   2.04174 Å

<u>C=O bond angle</u>   180°

<u>Dipole moment</u> 0.3395 debye

<u>Charge atoms</u> O -0.537e  C 0.537e



<pre>
Item               Value     Threshold  Converged?
 Maximum Force            0.000032     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.000012     0.001800     YES
 RMS     Displacement     0.000018     0.001200     YES
 Predicted change in Energy=-3.956716D-10
 Optimization completed.
    -- Stationary point found.
</pre>


<jmol><jmolApplet>
  <title>CO</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>YWU CO OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>


[[File:Vibration co.PNG]]



<u>Molecular Orbital</u>




[[File:CO-HOMO-7.PNG]]

This is the 3σ orbital of CO, and also the HOMO of CO, which is made up of the 2p orbital of C and 2p orbital of O in phase, therefore it's a bonding orbital.

Because the 3σ mix with the 2σ orbital, 3σ has a higher energy than 1π orbital.




[[File:CO-LUMO-8.PNG]]

This is the pi* orbital of CO, and also the LUMO of CO, which is made up of the 2p orbital of C and 2p orbital of O out of phase, therefore it's an antibonding orbital




[[File:CO-5.PNG]]

[[File:CO-6.PNG]]


These two orbitals are 1 pi orbital, which are made of 2 2p orbitals of C and O in phase (bonding orbital), and they are degenerate in energy.