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A comparison of the photoelectron spectrum and crystal orbital calculations of polyethylene

✍ Scribed by David L. Beveridge; Wyman Wun

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 195 KB
Volume: 18
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)80467-1

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✦ Synopsis

The experimentally observed photoelectron spectrum of C36H74 is compared with theoretical calculations based on crystal orbital theory at various ievels of approximation. The methods considered are EHT, CNDO, INDO, MIND0 and ab initio procedures. The results from the MIND0 calcuialion appear to give the best account of the spectrum.

-Recen fly considerable interest has developed in a theoretical approach to the electronic structure of organic and bio-organic polymers using crystal orbital theory. Here the system is treated as a chain of periodically repeated monomeiic cel!s subject to cyclic

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