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    Molecular Orbitals of Simple Diatomic Molecules Practical 4 Aim

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    noor
    This document investigates the trends in molecular orbital energies for diatomic molecules like C2 and F2 using computational methods. It finds that C2 has interaction between its S and P orbitals, causing a flip in the order of the 3σg and 1πu molecular orbitals. F2, being a smaller molecule, has sigma orbitals with lower energies than pi orbitals, except for the 3σu* orbital which is anomalously positive due to S-P mixing. The HOMO and LUMO orbitals differ between C2 and F2 as well. Molecular orbital colors represent different phases, with bonding occurring in partially filled orbitals containing empty P orbitals.

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    Molecular Orbitals of Simple Diatomic Molecules Practical 4 Aim

    Uploaded by

    noor
    61 views3 pages
    This document investigates the trends in molecular orbital energies for diatomic molecules like C2 and F2 using computational methods. It finds that C2 has interaction between its S and P orbitals, causing a flip in the order of the 3σg and 1πu molecular orbitals. F2, being a smaller molecule, has sigma orbitals with lower energies than pi orbitals, except for the 3σu* orbital which is anomalously positive due to S-P mixing. The HOMO and LUMO orbitals differ between C2 and F2 as well. Molecular orbital colors represent different phases, with bonding occurring in partially filled orbitals containing empty P orbitals.

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    This document investigates the trends in molecular orbital energies for diatomic molecules like C2 and F2 using computational methods. It finds that C2 has interaction between its S and P orbitals, causing a flip in the order of the 3σg and 1πu molecular orbitals. F2, being a smaller molecule, has sigma orbitals with lower energies than pi orbitals, except for the 3σu* orbital which is anomalously positive due to S-P mixing. The HOMO and LUMO orbitals differ between C2 and F2 as well. Molecular orbital colors represent different phases, with bonding occurring in partially filled orbitals containing empty P orbitals.

    Copyright:

    © All Rights Reserved
    Download as DOCX, PDF, TXT or read online from Scribd
    Download as docx, pdf, or txt
    61 views3 pages

    Molecular Orbitals of Simple Diatomic Molecules Practical 4 Aim

    Uploaded by

    noor
    This document investigates the trends in molecular orbital energies for diatomic molecules like C2 and F2 using computational methods. It finds that C2 has interaction between its S and P orbitals, causing a flip in the order of the 3σg and 1πu molecular orbitals. F2, being a smaller molecule, has sigma orbitals with lower energies than pi orbitals, except for the 3σu* orbital which is anomalously positive due to S-P mixing. The HOMO and LUMO orbitals differ between C2 and F2 as well. Molecular orbital colors represent different phases, with bonding occurring in partially filled orbitals containing empty P orbitals.

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    Molecular Orbitals of Simple Diatomic Molecules

    Practical 4

    Aim:
    Investigating the trends in molecular orbital energies for different diatomic molecules using
    Scigress to compute and view the molecular orbitals. Thus, allowing us to understand how
    atomic orbitals combine to form molecular orbitals.

    Justification of Level of Theory:


    As we are calculating energies, the semi empirical AM1 method is the most suitable for this
    practical as it includes the valence electrons only. This is essential as it is used within the
    calculations, enabling us to compare the energetics of different molecules.

    Results

    C2 C2 F2 F2
    MO Name MO MO Name MO

    3σu* 3σu*

    1πg* 1πg*

    1πg* 1πg*

    3σg 1πu

    1πu 3σg

    1πu 1πu

    2σu* 2σu*

    2σg 2σg
    Molecular Orbitals of Diatomic Molecules 1
    Graph of MO energy for different diatomic molecules

    MO Energies
    10

    0
    C2 MO Energy (eV) N2 MO Energy (eV) F2 MO Energy (eV)
    -10

    -20

    -30

    -40

    -50

    -60

    2σg 2σu* 1πu 1πu


    3σg 1πg* 1πg* 3σu*

    C2 MO N2 MO F2 MO
    MO Name Energy Energy Energy
    (eV) (eV) (eV)

    2σg -33.307 -41.393 -48.351


    2σu* -14.554 -21.43 -44.876
    1πu -12.266 -16.192 -17.466
    1πu -12.266 -16.192 -17.466
    3σg -2.758 -14.323 -19.259
    1πg* 1.559 1.003 -14.281
    1πg* 1.559 1.003 -14.281
    3σu* 5.121 6.031 0.563
    Conclusion

    C2 is located in the P block therefore, has a substantial interaction between the S and P orbital.
    This leads to a flip in the order of the 3σg and 1πu MO. Whereas, F2 is a smaller homo-nuclear
    diatomic molecule therefore, the energies of the sigma orbitals drop below that of the pi
    orbitals; the σg orbital lies higher in energy than the 1πu orbital due to mixing of the S and P
    orbitals. The 3σu* was found to be an anomaly in the F2 MO energy, as it does not follow the
    general trend, as it is the only positive value. This is due to the S-P mixing, which pushes the 3σg
    orbital above the 1πu* orbital in energy. In turn destabilizing the 3σg and 3σu* orbitals. In F2 the

    Molecular Orbitals of Diatomic Molecules 2


    HOMO is the 1πg* and the LUMO is the 3σu* whereas, in C2 the HOMO is 1πu and the LUMO is
    the 3σg. Moreover, the MO colour change represents the different phases that occur, i.e.
    positive or negative. The C2 and F2 molecules illustrate different phases depending on whether
    the molecule contains unoccupied orbitals. Partially filled orbitals are due to empty P orbitals,
    this is where bonding occurs. If there is a net positive overlap between the orbitals, a bonding
    MO results. If there is a net negative overlap, an antibonding MO results thus, atomic orbitals
    combine if they have matching symmetries. These AO’s combine more strongly as their
    energies approach equally thus, a bonding molecular orbital formed from atomic orbitals of
    different energies will have a larger contribution from the lower energy AO. Consequently, the
    antibonding MO will have a larger contribution from the higher energy AO.

    Molecular Orbitals of Diatomic Molecules 3

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