Studies of solvent effects using density functional theory. Co-operative interactions in H3N…HBr proton transfer
✍ Scribed by M.F. Ruiz-López; F. Bohr; M.T.C. Martins-Costa; D. Rinaldi
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 751 KB
- Volume
- 221
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
A self-consistent reaction field model is used to study solvent co-operative effects in ammonia-hydrogen bromide intermolecular interactions. Computations are carried out in the framework of density functional theory using gradient corrected exchangecorrelation potentials. The fundamental equations of this SCRF-DFT model are given. Full geometry optimization is performed. In non-polar as well as in polar media, only one energy minimum is found. In the last case, the optimized structure can be represented by an ion pair. The role played by electronic polarization is emphasized.