Additivity of the Correlation Energy in Some 3D Organic Molecules
✍ Scribed by Barić, Danijela; Maksić, Zvonimir B.
- Book ID
- 125901316
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 60 KB
- Volume
- 106
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
## Abstract Linear free‐energy (LFE) correlations for gas phase O(^3^P) and OH addition and abstraction reactions with a number of organic compounds have been established using existing room‐temperature rate constants evaluated from the literature. Addition reaction rate constant correlations with
The dynamic correlation energy of the ground state of organic conjugated molecules -calculated using the Colle-Salvetti functional -has been decomposed into fragment contributions obtained by integrating the functional inside separate fragment volumes defined as proposed by Bader. It is shown that t