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“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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📜 SIMILAR VOLUMES


Non-muffin-tin effects in the Xα treatme
✍ J.P. Worth; B.I. Dunlap; S.B. Trickey 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 286 KB

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

Electronic structure of the azide ion us
✍ C.R. Fischer; P.J. Kemmey; W.G. Klemperer 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 459 KB

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 potential barriers using
✍ Ulf Wahlgren 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 525 KB

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