𝔖 Bobbio Scriptorium
✦   LIBER   ✦

SCF-Xα-SW calculations of the boron hydride molecule and ions

✍ Scribed by Hosein G. Basiri; Yuh-Kang Pan

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
337 KB
Volume
48
Category
Article
ISSN
0368-2048

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

SCF-Xα-SW calculation on the molecule N2
SCF-Xα-SW calculation on the molecule N2 using theoretical αta
✍ T. J. Tseng; M. A. Whitehead 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 210 KB

## 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.

SCF-Xα-SW calculations for small molecul
SCF-Xα-SW calculations for small molecules using the optimization technique of atomic-sphere radii
✍ Y. Takai; K.H. Johnson 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 496 KB

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 potential barriers using
Calculations of potential barriers using the SCF Xα SW method NH3 and H2O2
✍ 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

Electronic structure of the azide ion us
Electronic structure of the azide ion using the SCF Xα SW method
✍ 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