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Simulated ab initio molecular orbital methods for polymers

โœ Scribed by Brian J. Duke

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
786 KB
Volume
22
Category
Article
ISSN
0020-7608

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๐Ÿ“œ SIMILAR VOLUMES

The simulated ab-initio molecular orbita
The simulated ab-initio molecular orbital (SAMO) method for polymers. Polyethylene and polyene
โœ B.J. Duke; B. O'Leary ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 412 KB

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-i

The simulated ab initio molecular orbita
The simulated ab initio molecular orbital (samo) method: Application To Second-Row Elements
โœ Brian J. Duke; Brian O'Leary ๐Ÿ“‚ Article ๐Ÿ“… 1980 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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

Ab initio molecular orbital studies for
Ab initio molecular orbital studies for compounds of magnesium
โœ Peter J. Gardner; Steve R. Preston; Rachel Siertsema; Derek Steele ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 972 KB

## Abstract Using a 6โ€311G\*\* basis set with estimation of correlation energy at the MP2 level, structural and energetic data for 40 molecular species containing magnesium have been calculated. For about half the species studied, further energetic data were obtained using Pople's G2 method. Enthal