The calculation of valence angles for H2O and NH3using the maximum overlap principle
✍ Scribed by L. Valko; P. Pelikán
- Book ID
- 104791642
- Publisher
- Springer
- Year
- 1969
- Tongue
- English
- Weight
- 456 KB
- Volume
- 14
- Category
- Article
- ISSN
- 1432-2234
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Calculations of barriers and conformations using the SCF XCY SW method are discussed. Results of calculations of the inve+m barrier in ammonia and the barrier to internal ratation oi hydrogen peroxide using different sets of sphere radii are also prescnteci and discussed. These barriers arc heavily
Isokopic nuclear spti spin coupling constants have been e-&dated for ti possible couplings in HIO, NH3 and CH4 by two different double perturbation techniques. All calculations were performed employing bases of decors constructed with SCF canonical and, for H20, localized orbitals, produced by exten
## Abstract The potential energy curves with respect to the bond angle are calculated for some excited and ionized states of the H~2~O and NH~3~ molecules by the use of the one‐center expansion SCF MO and the improved virtual orbital approximations. The calculated equilibrium bond angles and force