ELECTRONIC AND GEOMETRICAL STRUCTURES OF PT3 AND PT4 - AN AB-INITIO ONE-ELECTRON PROPOSAL

被引：32

作者：

RUBIO, J ^{[1
]}

ZURITA, S ^{[1
]}

BARTHELAT, JC ^{[1
]}

ILLAS, F ^{[1
]}

机构：

[1] UNIV TOULOUSE 3, IRSAMC, PHYS QUANT LAB, CNRS, URA 505, F-31062 TOULOUSE, FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 217卷 / 03期

关键词：

D O I：

10.1016/0009-2614(93)E1382-Q

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 Schrodinger 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 Pt3 are in good agreement with recent ab initio calculations which explicitly include the Pt 5d electrons. For Pt. the most stable structure is predicted to be a rhombus, as expected from comparison with other metal tetramers.

引用

页码：283 / 287

页数：5

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