Infinite polymer chains approach employing

Two theoretical approaches for calculating NMR chemical shift of polymers and its application to structural characterization have been described. One is that model molecules such as dimer, trimer, etc., as a local structure of polymer chains, are in the calculation by combining quantum chemistry and statistical mechanics. This approach has been applied to polymer systems in the solution, amorphous and solid states. Another approach is to employ the tight-binding molecular orbital theory to describe the NMR chemical shift and electronic structure of infinite polymer chains with periodic structure. This approach has been applied to polymer systems in the solid state. These approaches have been successfully applied to structural characterization of polymers... 

There are a number of different theoretical approaches to the calculation of the band structures of polymers. These are extensions of the methods employed to calculate the electronic states of molecules, which obtain molecular orbitals from a linear combination of atomic orbitals. In this case the states in question are those of an infinitely long molecule, which is approximated by a finite length system with cyclic boundary conditions, i.e. the right-hand end of the chain is, in effect, joined to the left-hand end of the chain. This is the method used for band... 

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