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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. [4]
The second notation groups all orbitals with the same value of n together, corresponding to the "spectroscopic" order of orbital energies that is the reverse of the order in which electrons are removed from a given atom to form positive ions; 3d is filled before 4s in the sequence Ti 4+, Ti 3+, Ti 2+, Ti +, Ti.
This notation means that the corresponding Slater determinants have a clear higher weight in the configuration interaction expansion. The atomic orbital concept is therefore a key concept for visualizing the excitation process associated with a given transition. For example, one can say for a given transition that it corresponds to the ...
The original Pople notation added "*" to indicate that all "heavy" atoms (everything but H and He) have a small set of polarization functions added to the basis (in the case of carbon, a set of 3d orbital functions). The "**" notation indicates that all "light" atoms also receive polarization functions (this adds a set of 2p orbitals to the ...
The possible orbital symmetries are listed in the table below. For example, an orbital of B 1 symmetry (called a b 1 orbital with a small b since it is a one-electron function) is multiplied by -1 under the symmetry operations C 2 (rotation about the 2-fold rotation axis) and σ v '(yz) (reflection in the molecular
X-ray notation is a method of labeling atomic orbitals that grew out of X-ray science. Also known as IUPAC notation, it was adopted by the International Union of Pure and Applied Chemistry in 1991 as a simplification of the older Siegbahn notation. [1] In X-ray notation, every principal quantum number is given a letter associated with it.
An electron from the 2s level fills in the 1s hole and the transition energy is imparted to a 2p electron that is emitted. The final atomic state thus has two holes, one in the 2s orbital and the other in the 2p orbital. (b) illustrates the same process using X-ray notation, ,.
An MO will have σ-symmetry if the orbital is symmetric with respect to the axis joining the two nuclear centers, the internuclear axis. This means that rotation of the MO about the internuclear axis does not result in a phase change. A σ* orbital, sigma antibonding orbital, also maintains the same phase when rotated about the internuclear axis.