View source for IMM2:Iman Ilyas

=== CID:01333599 ===

== A Molecule of NH3 ==

[[File:IMAN_ILYAS_NH3_OPTIMISATION_POP_2.log]]

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{| class="wikitable" border="1"
|+ Table of  Information of NH<sub>3</sub> Molecule
! Property Of Molecule !! Value/Classification
|-
| Method of Calculation || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| Final Energy || -56.55776873
|-
| The Point Group of NH<sub>3</sub> || C3V
|-
| Bond Length || 1.01798 Angstroms
|-
| Bond Angle|| 105.741 Degrees
|}

[[File:Pic1isi17.png|350px]]

[[File:Optimisation Plot Pic.png|350px]]

=== Vibrational Analysis ===
This shows the frequency of different possible vibrations of Ammonia. Using the 3N-6 rule, we would expect 6 modes of vibrations, as 3(4) - 6 = 6. 2 and 3 are degenerate. 5 and 6 are degenerate since they have the same frequency and frequency is proportional to energy as E = hv. 1 and 4 are both highly symmetric vibrations. Vibration 1 is the umbrella mode. We expect to see 4 bands in an experimental spectrum as there are 6 vibrational modes, of which 2 sets are degenerate.

[[File:isi17_NH3.png]]

=== Charge Analysis ===
[[File:Charge Pic NH3.png]]
[[File:isi17_charge_pic.png|350px]]


I would expect a negative charge on the Nitrogen since it is more electronegative than the Hydrogens. This means it strongly pulls the pair of electrons in the covalent bonds towards itself.

== N<sub>2</sub> and H<sub>2</sub> ==
[[File:N2_summary_isi17.png]]

[[File:Item_n2_isi17.png|350px]]

[[File:H2_summary_isi17.png]]

[[File:isi17_item_H2.png|350px]]



    E(NH3)= -56.55776873 
    2*E(NH3)= -113.11553746
    E(N2)= -109.52412868
    E(H2)= -1.15928020
    3*E(H2)= -3.4778406
    ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.11356818*2625.5 = -298.17325659 kJ/mol

== Molecular Orbitals of N2 ==
This is a dz<sup>2</sup> orbital
[[File:isi17_dz2_orb_N2.png|250px]]

== A Molecule of my Choice:O<sub>2</sub> ==
[[File:O2_ISI17_OPT.LOG]]

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[[File:O_isi17_summary.png|250px]]

[[File:isi17_O_vib.png|250px]]

[[File:isi17_charge_O.png|250px]] 

This shows a charge of 0 on both since they are both the same atom (oxygen) and therefore no permanent dipole. This is a neutral molecule with no overall charge with a bond length of 1.21602 Angstroms.

== Molecular orbitals ==

[[File:isi17MO1.png|200px]]
This is an unoccupied orbital.

[[File:isi17MO2.png|200px]]
This is an occupied orbital.

[[File:isi17MO3.png|200px]]
This is an occupied orbital.

[[File:isi17MO4.png|200px]]
This is an occupied orbital.

[[File:isi17MO5.png|200px]]
This is an unoccupied d orbital.