𝔖 Bobbio Scriptorium
✦   LIBER   ✦

SCF-Xα-MS calculations for H in metal clusters

✍ Scribed by J.P. van Dyke


Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
305 KB
Volume
69-70
Category
Article
ISSN
0022-3115

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


A comparison of SCF-Xα and extended Hück
✍ R.P. Messmer; C.W. Tucker Jr.; K.H. Johnson 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 417 KB

\_4 comparison of some resuhs from Xa-scattered wave (X&W) and extended Hiickel (EH) calculations for meti clusters is given. It is found that small clusters of atoms (== 13 zooms) using the XcAW method reproduce many of the featr;rcs ot the electronic structure of the bulk mcta!s, whereas this is n

MS Xα calculations of the TiC20−6 cluste
✍ V.A. Gubanov; J.W.D. Connolly 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 522 KB

Calculations of electronic structure of the TiCi'cluster in titaniunr carbide have been carried out by the MS Xqncthod in the muffm-tin approximation. The energy lcvck calculated arc compared with the cupcrimcntai X-ray cmitsion spectra. Using the transition state procedure the calculations of ;1 nu

New formalism for the SCF-Xα-SW model wi
✍ Wei Ren; Z. Liu; H. Ho 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 258 KB

A new formalism for the SCF-Xcx-SW model suitable for treatment of some large molecular systems or atomic clusters is presented via the efficient recursive awegate T-matrix algorithms developed recently in electromagnet&. The space is divided into two retions and the original problem is treated as a

A model for self-consistent cluster calc
✍ B. Cartling; B. Roos; U. Wahlgren 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 451 KB

It is shown that essential Features of the band structure of a. covalent crystal, as silicon, emerge in the level scheme of a cluster calculation utilizing the SCF Xa scattered wave method. 'The model cluster was terminated by a layer of saturating atoms to take care or the dangling bonds and the po

Xα-SW calculations of the electronic str
✍ Alessandro Bencini; Dante Gatteschi 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 418 KB

The X~U-SW-VB model has been applied to compute the singlet-triplet separation in the model complex [ (OH),Cu(p-0 )Cu( OH),] 6-whose geometric and bonding parameters were fixed at the values observed in the crystal strncture of YBaZCu#\_v. The calculations show that a strong antiferromagnetic inter