On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA
β Scribed by Garc?a, Pilar; Dahaoui, Slimane; Katan, Claudine; Souhassou, Mohamed; Lecomte, Claude
- Book ID
- 115452742
- Publisher
- Royal Society of Chemistry
- Year
- 2007
- Tongue
- English
- Weight
- 828 KB
- Volume
- 135
- Category
- Article
- ISSN
- 1359-6640
- DOI
- 10.1039/b606642a
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π SIMILAR VOLUMES
The orbital energies and the intermolecular overlap integrals of the galvinoxyl radical are calculated. It is found that the ferromagnetic intermolecular interaction in galvinoxyl can be qualitatively interpreted by a combined effect of spin polarization within the radical and charge-transfer intera
## Abstract Intermolecular interaction energy decompositions using the Constrained Space Orbital Variation (CSOV) method are carried out at the HartreeβFock level on the one hand and using DFT with usual GGA functionals on the other for a number of model complexes to analyze the role of electron co