Atomic orbital energy matching is a valid criterion of bond strength only for haifdilkd molec&xr orbitals. Doubly occupied molecular orbitals built from atomic orbital9 differing in energies may be strongly bonding due to high ionic bond-orders.
Atomic orbital deformation in bond formation: energy effects
β Scribed by Eric Magnusson
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 510 KB
- Volume
- 131
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Ab initio 3CF and SCP Cl caJcuJatjons ~4th Zhe STO-3C basis set have been pcrformcd in this study of the effect of jntramolccubr hydrogen bonding on n orbital cncrgjcs and n -r I?\* transition encrgiw in ,&hydroxyacrofcin. In the hydrogen bonded C, form, the n orbital is stabWed and the n -+ s\* tnn
## Abstract Spinβorbit and dispersion energy contributions to the energy curves of XeF are examined. A rapid variation in the spinβorbit coupling with internuclear separation is found for both the ground and excited states. This result can explain the experimentally observed ordering of the ionic e