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Electronic structure of the linear form of OCuO

โœ Scribed by Yuji Mochizuki; Kiyoshi Tanaka; Hiroshi Kashiwagi


Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
657 KB
Volume
151
Category
Article
ISSN
0301-0104

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The IIartree-Fock procedure for infinite linear polymers by use of the cyclic boundary condition is formulated and applied to polyethylene in the CND0/2 approximation. The most stable conformation is found to have the trans zig-zag conformation. in agreement with experiment.