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
Comments on a comparison of the photoelectron spectrum and crystal orbital calculations of polyethylene
✍ Scribed by J.M. André; J. Delhalle; S. Delhalle; R. Caudano; J.J. Pireaux; J.J. Verbist
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 355 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
A recenrwork on the comparison between ESCA and band structure mlculations on polyethylene is discussed.
In a recent paper [ 11, the experimentally observed photoelectron spectrum ofC36H74 [2] is compared with theoretical calculations based on crystal orbital theory at various levels of approximation (EHT, CNDO, INDO, MIND0
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