✦ LIBER ✦

Electronic and geometrical structures of Pt3 and Pt4. An ab initio one-electron proposal

✍ Scribed by J. Rubio; S. Zurita; J.C. Barthelat; F. Illas

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 439 KB
Volume: 217
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)e1382-q

No coin nor oath required. For personal study only.

✦ Synopsis

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-core corrections are also included. Results for Pt, are in good agreement with recent ab initio calculations which explicitly include the Pt 5d electrons. For Ptd the most stable structure is predicted to be a rhombus, as expected from comparison with other metal tetramers.

📜 SIMILAR VOLUMES

Ab initio MO calculation of (η2-C60)Pt(P

Ab initio MO calculation of (η2-C60)Pt(PH3)2. Electronic structure and interaction between C60 and Pt

✍ Nobuaki Koga; Keiji Morokuma 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 416 KB

Geometrical and Electronic Structure of

Geometrical and Electronic Structure of the Pt7 Cluster: A Density Functional Study.

✍ Wei Quan Tian; Maofa Ge; B. R. Sahu; Dianxun Wang; Toshiki Yamada; Shinro Mashik 📂 Article 📅 2004 🏛 John Wiley and Sons ⚖ 52 KB 👁 2 views

Geometric and electronic structures of c

Geometric and electronic structures of chlorine- and fluorine-substituted carbonyl and thiocarbonyl compounds. An ab initio study

✍ Heinz Oberhammer; James E. Boggs 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 908 KB

Ab initio Investigation of the Electroni

Ab initio Investigation of the Electronic and Geometric Structure of Magnesium Diboride, MgB2.

✍ Demeter Tzeli; Aristides Mavridis 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 8 KB 👁 2 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access the actual ChemInform Abstract, please click on HTML or PDF.

Ab initio MO study on C4O: structures an

Ab initio MO study on C4O: structures and electron affinities

✍ Hitoshi Kannari; Kozo Aoki; Kenro Hashimoto; Shigeru Ikuta 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 541 KB

Molecular and electronic structure of di

Molecular and electronic structure of disiloxane, an ab initio MO study

✍ Joachim Sauer; Bronisław L̇urawski 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 509 KB

The bond Zen#hs and angles obtained by means of a 4-31G basis agee aith electron diffraction ddtd\_ The calculated Si-0-Si bending potenti& shoning a minimum for the linear xrangement. is discussed \\ith regard to avadsble experimental information. Calcutated dipole moments and ionization potenti&