Favians Chem

Favians Chem - TE=-0.789668017 au = -2,072.878545 kJ/mol...

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Results Tables: The Covalent Bond Name___________________________ 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 Å Delta E=8.42eV-(-17.60eV) = 26.0 eV =2,510 kJ/mol TE=-1.09767300 au = -2881.391625 kJ/mol .735 Å Delta E=7.23eV-(-16.17eV) =23.3 eV =2,260 kJ/mol TE=-1.122959894 au = -2947.769722 kJ/mol 2.10 Å Delta E=-.64eV-(-9.84eV) = 9.2 eV =890 kJ/mol TE=-0.893656597 au = -2345.848567 kJ/mol 3.200 Å Delta E=-2.84eV-(-7.92eV) =5.08 eV =490. kJ/mol
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Unformatted text preview: TE=-0.789668017 au = -2,072.878545 kJ/mol Results Tables: The Covalent Bond Name___________________________ 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 -29.52 eV-7.94 eV-0.583151078 au H 2 0.735 -16.17 eV 7.23 eV-1.12295984 au H 2 * 3.685 -13.41 eV 28.58 eV-0.992380406 au Results Tables: The Covalent Bond Name___________________________...
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This note was uploaded on 04/07/2008 for the course CHEM 1LB taught by Professor Edwards during the Winter '08 term at UC Irvine.

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Favians Chem - TE=-0.789668017 au = -2,072.878545 kJ/mol...

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