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A molecular orbital (MO) can be used to represent the regions in a molecule where an electron occupying that orbital is likely to be found. Molecular orbitals are approximate solutions to the Schrödinger equation for the electrons in the electric field of the molecule's atomic nuclei.
An alternative method for determining the symmetry of an MO is to rotate the orbital about the axis joining the two nuclei and then rotate the orbital about a line perpendicular to the axis. If the sign of the lobes remains the same, the orbital is gerade, and if the sign changes, the orbital is ungerade. [3]
A molecular orbital diagram, ... if the atomic orbital does retain its original character it is defined gerade, g, or if the atomic orbital does not maintain its ...
For molecular term symbols, Greek letters are used to designate the component of orbital angular momenta along the molecular axis. The use of the word term for an atom's electronic state is based on the Rydberg–Ritz combination principle , an empirical observation that the wavenumbers of spectral lines can be expressed as the difference of ...
Molecular orbital theory was seen as a competitor to valence bond theory in the 1930s, before it was realized that the two methods are closely related and that when extended they become equivalent. Molecular orbital theory is used to interpret ultraviolet–visible spectroscopy (UV–VIS). Changes to the electronic structure of molecules can be ...
In the language of symmetry, g (gerade = even (German)) → g and u (ungerade = odd) → u transitions are forbidden. Allowed transitions must involve a change in parity, either g → u or u → g. For atoms s and d orbitals are gerade, and p and f orbitals are ungerade.
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 ...
This notation is used to specify electron configurations and to create the term symbol for the electron states in a multi-electron atom. When writing a term symbol, the above scheme for a single electron's orbital quantum number is applied to the total orbital angular momentum associated to an electron state.