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The simulated ab-initio molecular orbital (SAMO) method for polymers. Polyethylene and polyene

✍ Scribed by B.J. Duke; B. O'Leary

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
412 KB
Volume
20
Category
Article
ISSN
0009-2614

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✦ Synopsis

The application of the simulated ab-initio molecular orbital (SAhIO) method -a new non-empirical techniqueto the band structure of polymers is reported. The method uses full ab-initio results on small molecules to construct for polymers molecular orbitals which simulate those obtained from full ab-initio treatments. Results are compared kth those obtained from published ab-initio and semi-empirical calculations.

πŸ“œ SIMILAR VOLUMES

The simulated ab initio molecular orbita
The simulated ab initio molecular orbital (samo) method: Application To Second-Row Elements
✍ Brian J. Duke; Brian O'Leary πŸ“‚ Article πŸ“… 1980 πŸ› Elsevier Science 🌐 English βš– 373 KB

The sunulated ab uutxo molecular orbital (SAhIO) method IS extended to molecules amtaimng second-row atoms with d-orbltals mcluded m the basis. Results for I-butanethiol are as successful as previous studies for molecules antain& only first-row atoms. The role of hybrid orbnals is critxaIly dIscusse

The simulated ab initio molecular orbita
The simulated ab initio molecular orbital technique. VI. Open-shell radicals in the spin restricted formalism
✍ Michael P. S. Collins; Brian J. Duke; James E. Eilers; Brian O'Leary πŸ“‚ Article πŸ“… 1976 πŸ› John Wiley and Sons 🌐 English βš– 653 KB

## Abstract The simulated __ab initio__ molecular orbital (SAMO) method previously applied to RHF closed‐shell and UHF open‐shell situations has been applied to open‐shell radicals, such as the butyl radical and the pentyl radical, within the RHF open‐shell framework. The open‐shell Hartree–Fock th