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For a diatomic molecule, an MO diagram effectively shows the energetics of the bond between the two atoms, whose AO unbonded energies are shown on the sides. For simple polyatomic molecules with a "central atom" such as methane (CH 4) or carbon dioxide (CO 2), a MO diagram may show one of the identical bonds to the central atom. For other ...
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The qualitative approach of MO analysis uses a molecular orbital diagram to visualize bonding interactions in a molecule. In this type of diagram, the molecular orbitals are represented by horizontal lines; the higher a line the higher the energy of the orbital, and degenerate orbitals are placed on the same level with a space between them.
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Walsh diagrams in conjunction with molecular orbital theory can also be used as a tool to predict reactivity. By generating a Walsh Diagram and then determining the HOMO/LUMO of that molecule, it can be determined how the molecule is likely to react. In the following example, the Lewis acidity of AH 3 molecules such as BH 3 and CH 3 + is predicted.
In theoretical chemistry and molecular physics, Coulson–Fischer theory provides a quantum mechanical description of the electronic structure of molecules. The 1949 seminal work of Coulson and Fischer [1] established a theory of molecular electronic structure which combines the strengths of the two rival theories which emerged soon after the advent of quantum chemistry - valence bond theory ...
MO + C → M + CO. Carbon monoxide is also produced by the direct oxidation of carbon in a limited supply of oxygen or air. 2 C + O 2 → 2 CO. Since CO is a gas, the reduction process can be driven by heating, exploiting the positive (favorable) entropy of reaction. The Ellingham diagram shows that CO formation is favored over CO 2 in high ...
Date/Time Thumbnail Dimensions User Comment; current: 22:16, 7 January 2015: 430 × 648 (58 KB): Rjlanc: defining z as bond direction with x and y for pi orbitals