CHEM LAB 3 - Table 1. H 2 at Various Bond Lengths (list in...

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Unformatted text preview: Table 1. H 2 at Various Bond Lengths (list in order from shortest to longest bond length) Internuclear Distance (R) E b/w LUMO/HOMO (E LUMO-E HOMO ) Total Energy Density Plots (Gray Mesh Plots) .580 A (8.42 eV)- (-17.60 eV) = 26.02 eV-1.09767300 au .735A (7.23eV)- (-16.17eV) = 23.4 eV-1.2295984 eV 2.10 A (-0.64 eV)- (-9.84 eV) =9.2 eV-0.893656597 eV 3.200 A (-2.84 eV)- (-7.92 eV) = 5.08 eV-0.789668017 au Table 2. H 2 + , H 2 , & H 2 * Comparison Species & Equilibrium Bond Length HOMO (red &/or blue plots) & HOMO Energy LUMO (red &/or blue plots) & LUMO Energy Density Potential (rainbow plots) & Total Energy H 2 + 1.055 A-29.52 eV-7.94 eV-0.583151078 au H 2 .735A-16.17eV 7.23eV-0.789668017 au H 2 * 3.685 A-13.41 eV 28.58 eV 0.992380406 au 1. Using only 1s atomic orbitals, create MO diagrams for H 2+ , H 2 , and H 2* . Sketch the HOMO(-), HOMO, LUMO, or LUMO(-) plots next to each molecular orbital energy level. (Not all plots should be used.) Provide the electron configuration and bond order for each.next to each molecular orbital energy level....
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CHEM LAB 3 - Table 1. H 2 at Various Bond Lengths (list in...

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