## Abstract The first calculation of a molecule, N~2~, by the SCF‐__X__α‐SW method using the theoretically derived parameter α~__ta__~ is reported.
Calculation for the Ge2molecule by the Xα-SW method
✍ Scribed by G. V. Gadiyak; V. G. Malkin; Yu. N. Morokov; S. F. Ruzankin
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1981
- Tongue
- English
- Weight
- 313 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0022-4766
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📜 SIMILAR VOLUMES
SCF-Xa-SW calculations of structure parameters, normal-stretching-vibration frequencies and ionization energies of the small molecules NZ, Oz. F2, CO, CH2 and NH3 have been performed using the atomic-sphere radii determined by a technique previously proposed on the basis of optimization of the viria
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