Unoccupied Atomic Orbital is the orbital with the lowest energy that is

Unoccupied atomic orbital is the orbital with the

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Unoccupied Atomic Orbital) is the orbital with the lowest energy that is unoccupied (occupancy of 0 or no electrons in the orbital). If you click the magnifying glass symbol you can visualize the orbitals. Show the Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular Orbital for 2 atoms and 2 molecules. Comment on if the orbitals look like what you expected, or if you were surprised by the results. 3. We previously discussed multiplicity in this course. For the O atom and O 2 molecule calculate their energies in singlet and triplet states. Use B3LYP/Routine basis set. What is the most stable O atom state? What is the most stable O 2 state? Explain why the given electronic state is most stable. 4. Infrared (IR) spectroscopy is a useful technique to measure the vibrational frequencies of molecules. Every molecule has a unique fingerprint or spectrum, which allows the identification of molecules. The NIST webbook ( ) provides IR data on many thousands of compounds. We can also calculate IR spectra using Webmo. For this problem you are to pick four molecules, optimize their geometries and then obtain vibrational frequencies for them. Use the B3LYP/6-31G(d) method.
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  • Summer '20
  • Chemistry, Atom, Electron, Molecule, Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular

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