LCAO-MO-SCF-Calculations on the stability and Sterochernistry of hydrogen bonds
โ Scribed by Peter Schuster
- Publisher
- Springer
- Year
- 1970
- Tongue
- English
- Weight
- 689 KB
- Volume
- 19
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
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
The transition energies, the oscillator strengths, and the ,4/L) values of porphin, protoporphyrin, and porphyrin a were calculated within the framework of the Wiser-I'arr-Popfc approximation. The calculated values are in reasonable agreement wzth the experimental data obtained from the ab$orption a