The Energy-Band Structure of Polyethylene

After a number of semiempirical (extended Huckel, CNDO/2, INDO, and MINDO ) calculations in 1970, Andre performed the first ab initio band-structure computation of an infinite polyethylene chain. Since this polymer is mass-produced in the plastics industry, the theoretical study of its properties (especially of its mechanical properties, see Chapter 10) is of great practical interest, which explains the large 

2 Ab Initio Calculations on Quasi-One-Dimensional Polymers 

TABLE 2.1. Different Theoretical and Experimental Quantities Characterizing the Electronic Structure of Polyethylene in Its Ground State 

Ionization potential Valence bandwidth Electron affinity Conduction bandwidth Fundamental gap 

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