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
Potential energy surfaces and the multiple scattering (MS) Xα method: A new study of the cases H2O and NH3
✍ Scribed by Jacques Weber; Michel Geoffroy
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 266 KB
- Volume
- 51
- Category
- Article
- ISSN
- 0022-2860
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