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An Ab initio theoretical investigation on the geometrical and electronic structures of BAun−/0 (n = 1–4) clusters

✍ Scribed by Da-Zhi Li; Si-Dian Li

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
889 KB
Volume
111
Category
Article
ISSN
0020-7608

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Electronic and geometrical structures of
Electronic and geometrical structures of Pt3 and Pt4. An ab initio one-electron proposal
✍ J. Rubio; S. Zurita; J.C. Barthelat; F. Illas 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 439 KB

An ab initio one-electron approach has been used to study the geometry and order of stabilities of Pt3 and Pt4 clusters. For the valence shell the Schriidinger equation is exactly solved in a rather large basis set, the effect of d electrons is modelled by a core polarization potential, and core-cor