Label, orbital

You can also use the orbital listing labeled Orbital Syiametries if you did not include PopaFull in the route section. 

Using both these quantum numbers we can label orbitals Is, 2s, 2p, 3s, 3p, 3d, and so on. Notice that, since can only have integer values up to n - 1, we cannot have a lp or 2d orbital. 

An 5 orbital, because it is spherical, will always be symmetric (i.e., it will remain unchanged) with respect to all operations of a point group. Thus it will always belong to a representation for which all characters are equal to 1 (a totally symmetric representation), although this is not explicitly indicated in character tables. The totally symmetric representation for a point group always appears first in its character table and has an A designation (A, A, A,, etc.). When these or any other Mulliken symbols are used to label orbitals or other one-electron functions, the convention is to use the lower case tii, a, etc. 

We use capital letters (as in (3.11)) for active spin-orbitals. Among those, the letters I, J. etc. are used for active spin-orbitals which are occupied in 0) and letters A, B, etc. are used for active spin-orbitals which are unoccupied in 0). Lowercase indices (i, j, k, 1,...) denote the occupied orbitals and (a, b, c, d,...) denote orbitals which are unoccupied in all the CAS determinants. These orbitals are inactive . Also we use italic-style letters, a, b, c, d,... and i,j, k, /,..., to label orbitals in the cluster amplitudes and indicate that the coupled-cluster operators corresponding to these amplitudes can involve both active and inactive orbitals. 

Sample Problem 6.8 shows how to label orbitals with quantum numbers. 

We shall use the g,u notation because it is helpful when discussing the electronic spectra of molecules and when labeling orbitals in many-electron species. However, to keep track of the bonding or antibonding character of an orbital, when we judge it appropriate we shall attach a to the orbital label. The g,u classification is fundamental as it is based on symmetry the designation is just an aid to interpretation. 

CH3S" and CH3SH) involved in the acid-base reaction scheme (3.374). For each level of theory are reported two coliunns that are labeled orbital and vertical whether orbital energies or calculated vertical IP and EA are used in working formulas. 

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