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Crystal orbitals form a band (Read 1569 times)
Gerrit-Jan Linker
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Crystal orbitals form a band
07.10.10 at 10:57:39
 
Crystal orbitals form a band
 
In the monomer each electron is described by a molecular orbital (MO). When we put two monomers together to form a dimer, the MO's are combined. This can be done in-phase where the MO's are translated as they are, or out of phase where the MO's change sign.  There is a slight split in energy between the in-phase and the out-of-phase combination. When we continue to build a trimer, these levels combine again and again there is a slight split in energy. For infinite systems this leads to the formation of sets of molecular orbitals which are called bands.  
 
At the infinite polymer, each of the sets of MOs contains  an infinite number  of MOs, each of which  is a particular  linear combination   of one of the MOs of the monomer.  All MOs in a given  set trace  their  origin  to the  same  monomer   MO. Such  a collection  of orbitals  is called a band.  An individual   MO within  a band  is called a crystal  orbital  or a band  orbital.
 
Source:
Anslyn, modern physical organic chemistry
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Gerrit-Jan Linker
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