Theoretical study on hydrophilicity and thermodynamic properties of polyfluorinated dibenzofurans
โ Scribed by Jiaqi Shi; Hongxia Liu; Li Sun; Haifeng Hou; Ying Xu; Zunyao Wang
- Book ID
- 113532149
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 336 KB
- Volume
- 84
- Category
- Article
- ISSN
- 0045-6535
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๐ SIMILAR VOLUMES
## Abstract __Ab initio__ calculations were carried out for difluoroamine complexes at the HF and MP2 levels with different basis sets. The BSSE correction was included with counterpoise procedure. The dimer, trimer and tetramer were all found to exhibit two minima. The corrected binding energies a
Ab initio complete active space self-consistent field (CASSCF) followed by configuration interaction computations that included up to 530000 configurations are carried out on YC 2. Dissociation and atomization energies for the theoretically determined structure agree with the experimental studies of