Experiment 7 Discussion

Experiment 7 Discussion - DISCUSSION For the first part of...

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DISCUSSION For the first part of the experiment, four molecules-- diatomic fluorine, diatomic oxygen, diatomic nitrogen, and hydrogen fluoride-- were calculated using the molecular orbitals method. For the nitrogen molecule, the energies of the first ten orbitals were recorded. Also, a picture of each molecular orbital and an ESP plot was taken so that the placement of electrons could be better understood. The electron configurations and bond orders were also calculated. For the oxygen, fluoride, and hydrogen fluoride molecules, the electron configurations and bond orders were also calculated. For all the diatomic molecules, the energy of the orbitals became less negative as the orbital went from 1 to 10. For the second part of the experiment, a structure for benzene was drawn, and this as well was calculated using the molecular orbital method. By looking at orbitals 15 to 30, the six pi orbitals were able to be identified-- 17, 20, 21, 22, 23, and 30. In order to find these pi orbitals, the textbook was referenced so that the images of the molecular orbitals could be cross-referenced and correctly identified. For the last part of the experiment, tetrasilicon decahydrogen was calculated using the molecular orbital method. By looking at the molecular orbitals and the electrons that occupied them, the highest occupied molecular orbital and the lowest unoccupied molecular orbital was able to be calculated. Based on the HOMO and LUMO, the band gap energy was calculated to be 0.480 Hartree. This energy was converted to joules and was used to calculate the wavelength of energy needed to excite
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Experiment 7 Discussion - DISCUSSION For the first part of...

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