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Ab initio LCAO-MO-SCF study of bonding in the simplest phosphorus ylide

โœ Scribed by Absar, Ilyas; Van Wazer, John R.


Book ID
120268768
Publisher
American Chemical Society
Year
1972
Tongue
English
Weight
834 KB
Volume
94
Category
Article
ISSN
0002-7863

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Bonding in phosphorus oxyfluoride and ph
โœ A. Serafini; J.-F. Labarre ๐Ÿ“‚ Article ๐Ÿ“… 1974 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 240 KB

## A comparison of the electronic structures of the molecules OPFs and SPFs is performed within the framework of an ab initio SCF LCAO MO study. In complete agreement with the empirical assumptions provided by previous magneto-optical experiments, the (P-S) bond in SPFs is weaker, endowed with a h

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Ab initio SCF LCAO hi0 calculations for the [ HzO.. Cl]complex have been performed. The energy of the linear hydrogen bond has been found to be.lower than the energy of the bifurcated one. The difference of the energies is about 3 kcai/mole. The calculated equilibrium distance between the oxygen and