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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 ...
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.
MO theory recognizes that some electrons in the graphite atomic sheets are completely delocalized over arbitrary distances, and reside in very large molecular orbitals that cover an entire graphite sheet, and some electrons are thus as free to move and therefore conduct electricity in the sheet plane, as if they resided in a metal.
The MO diagram for dihydrogen. In the classic example of the H 2 MO, the two separate H atoms have identical atomic orbitals. When creating the molecule dihydrogen, the individual valence orbitals, 1s, either: merge in phase to get bonding orbitals, where the electron density is in between the nuclei of the atoms; or, merge out of phase to get antibonding orbitals, where the electron density ...
The Hückel method or Hückel molecular orbital theory, proposed by Erich Hückel in 1930, is a simple method for calculating molecular orbitals as linear combinations of atomic orbitals.
In chemistry, valence bond (VB) theory is one of the two basic theories, along with molecular orbital (MO) theory, that were developed to use the methods of quantum mechanics to explain chemical bonding. It focuses on how the atomic orbitals of the dissociated atoms combine to give individual chemical bonds when a molecule is formed.
The isolobal analogy can also be used with isoelectronic fragments having the same coordination number, which allows charged species to be considered. For example, Re(CO) 5 is isolobal with CH 3 and therefore, [Ru(CO) 5] + and [Mo(CO) 5] − are also isolobal with CH 3. Any 17-electron metal complex would be isolobal in this example.
Antibonding orbitals are often labelled with an asterisk (*) on molecular orbital diagrams. In homonuclear diatomic molecules, σ* (sigma star) antibonding orbitals have no nodal planes passing through the two nuclei, like sigma bonds, and π* (pi star) orbitals have one nodal plane passing through the two nuclei, like pi bonds.