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[citation needed] Real atomic orbitals are also more frequently encountered in introductory chemistry textbooks and shown in common orbital visualizations. [24] In real hydrogen-like orbitals, quantum numbers n and ℓ have the same interpretation and significance as their complex counterparts, but m is no longer a good quantum number (but its ...
A molecular orbital diagram, or MO diagram, is a qualitative descriptive tool explaining chemical bonding in molecules in terms of molecular orbital theory in general and the linear combination of atomic orbitals (LCAO) method in particular.
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.
A larger coefficient means that the orbital basis is composed more of that particular contributing atomic orbital – hence, the molecular orbital is best characterized by that type. This method of quantifying orbital contribution as a linear combination of atomic orbitals is used in computational chemistry.
The highest occupied orbital energy level of dioxygen is a pair of antibonding π* orbitals. In the ground state of dioxygen, this energy level is occupied by two electrons of the same spin, as shown in the molecular orbital diagram. The molecule, therefore, has two unpaired electrons and is in a triplet state.
Molecular orbital diagram of two singlet excited states as well as the triplet ground state of molecular dioxygen. From left to right, the diagrams are for: 1 Δ g singlet oxygen (first excited state), 1 Σ + g singlet oxygen (second excited state), and 3 Σ − g triplet oxygen (ground state). The lowest energy 1s molecular orbitals are ...
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 ...
Walsh Diagram of an HAH molecule. Walsh diagrams, often called angular coordinate diagrams or correlation diagrams, are representations of calculated orbital binding energies of a molecule versus a distortion coordinate (bond angles), used for making quick predictions about the geometries of small molecules.