𝔖 Bobbio Scriptorium
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The FAKE method of molecular orbital calculation

✍ Scribed by Frank E. Harris; A. Trautwein; J. Delhalle


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
261 KB
Volume
18
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES


Calculation of dipole moments of some he
✍ N.S. Hush; J.R. Yandle πŸ“‚ Article πŸ“… 1967 πŸ› Elsevier Science 🌐 English βš– 189 KB

Dipole moments of furan, pyrrole, pyridine, pyrimidind and pyridazine have been calculated by the CNDO/II approximate SCF molecular orbital method, with experimental or assumed molecular geometry. The absolute vsiues are in good agreement with experimental data.

Molecular orbital calculation of monomer
✍ Levinson, G. S. πŸ“‚ Article πŸ“… 1962 πŸ› John Wiley and Sons βš– 620 KB

## Abstract The simple molecular orbital method is employed to calculate transition‐state conjugation energies which correlate well with observed monomer reactivity ratios. An examination of the model discloses the reasons it is possible to neglect both electronic repulsion and the fact that transi

Multiple scattering mass operator method
✍ A. C. PavΓ£to; M. Braga; A. Fazzio; J. R. Leite πŸ“‚ Article πŸ“… 1980 πŸ› John Wiley and Sons 🌐 English βš– 378 KB

## Abstract An exchange‐correlation potential model to be used in connection with the multiple scattering method is presented. Retaining the main advantages of the multiple scattering method with the __X__Ξ± potential, particularly its low computational requirements, this new formalism does not requ