On the importance of correlation effects for the parameters of semi-empirical molecular orbital calculations
β Scribed by Aage E. Hansen
- Publisher
- Springer
- Year
- 1967
- Tongue
- English
- Weight
- 374 KB
- Volume
- 7
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
The different behavior of 4-amino-vs 4-hydroxypyridinones 7 and 8, respectively, towards hydroxylamine is rationalized with the aid of semi-empirical PM3 molecular orbital calculations including solvent effects. Four different mechanisms leading to either isoxazolo[4,3-c]pyridinones 9 or isoxazolo [
## Abstract Singletβsinglet transition energies, oscillator strengths, triplet energy levels, and the ground state correlation energy of a number of conjugated hydrocarbons have been calculated by the simple randomβphase approximation (RPA) within the framework of the PariserβParrβPople (PPP) model