“Non-muffin tin” corrections of the SCF Xα-SW Method. I
✍ Scribed by I. R. Rubin; V. A. Lobatch; B. V. Shulgin
- Publisher
- John Wiley and Sons
- Year
- 1987
- Tongue
- English
- Weight
- 548 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0020-7608
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The total ener=g of Ne2 has been calculated in two realizations of the XCY model. Both the full non-muffii-tin correction to the 31s Xa result and a high-precision LCAO Xcc give overbindin,, 0 cor&ming an earlier. less-inclusive result. Local density treatments of exchange and correlation in many-el
The electronic structure of the azide ion is investigated using the SCF Xo scattered wave method. C&~lated ionization energies are compared with values determined by eIectron spectroscopy. Transition state calculations for nS -F ?;z, a0 and og -lr: single electron transitions yield excitation encrgi
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