Various dlmer configurations of iluoroform have been mdied by means of the GAUSSIAN-70 &on&n usmg the rnmlmal STO-3G basis set The largest dunenzation energy, 0 68 kul/mol. occurs in an end-to-end bnear geometry wth a H...F distance. of 2 3 A and the electron donor molecule tilted at 45O with respec
An AM1 and ab initio molecular orbital study of water dimer
β Scribed by Dannenberg, J. J.
- Book ID
- 120563818
- Publisher
- American Chemical Society
- Year
- 1988
- Tongue
- English
- Weight
- 391 KB
- Volume
- 92
- Category
- Article
- ISSN
- 0022-3654
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## Abstract The molecular geometry of 1βfluorosilatrane was optimized fully by restricted HartreeβFock (HF) calculations using the 3β21G, 3β21G(__d__) and 6β31G(__d__) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were co
High levels of ab initio molecular orbital theory have been used to study the structures, binding energies, vibrational frequencies and equilibrium constants of hydrogen peroxide-water dimers. The geometries of the different possible conformers were optimized at the HF/6-3 1 1 + + G (2d, 2p) level o