Bond-order-bond-energy correlations
β Scribed by Peter Politzer; Shoba Ranganathan
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 250 KB
- Volume
- 124
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
A practical procedure for determining the relative strengths of chemical bonds is presented. It is shown, for diatomic and polyatomic molecules, that bond strengths correlate directly with bond orders calculated from force constants and bond lengths. The latter two properties can be obtained either experimentally or computationally.
π SIMILAR VOLUMES
Simple scaling allows the relations for a reaction path and a potential energy profile to be constructed for multivalent transfer reactions in the same mathematical form as in the Johnston-Parr BEBO method. Good agreement of calculated and experimental activation energies is observed for a number of
Basis set superposition error in hydrogen-bonded systems can exaggerate attraction calculated from self-consistent field energies as well as from electron correlation energies. One cause of this error is the basis set deficiency in describing the charge polarization of one constituent molecule when