Ab initio SCF LCAO hi0 calculations for the [ HzO.. Cl]complex have been performed. The energy of the linear hydrogen bond has been found to be.lower than the energy of the bifurcated one. The difference of the energies is about 3 kcai/mole. The calculated equilibrium distance between the oxygen and
LCAO-MO study of the charge-transfer theory of hydrogen bonding
✍ Scribed by J. Koller; S. Kaiser; A. Ažman
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 114 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0022-2860
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Different geometrical configurations of the hydrogen fluoride dimer have been studied by SCF LCGO MO calculations expanding the molecular wavefunctions into an extended basis set of gaussian type functions. For the minimum energy geometry a structure with a single linear hydrogen bond between the fl
The point atomic charges in a number of ionic H-bonded systems are studied by ab initio calculations as functions of the proton transfer coordinate. In the proton-bound complexes of water-water, ammonia-ammonia, formamidewater, formamide-ammonia, and dimethylether-ammonia, the net atomic charges wer