DENSITY-FUNCTIONAL THEORY AND QUANTUM-CHEMISTRY - METALS AND METAL-OXIDES

被引：0

作者：

BROCLAWIK, E ^{[1
]}

SALAHUB, DR ^{[1
]}

机构：

[1] UNIV MONTREAL, DEPT CHEM, MONTREAL H3C 3J7, QUEBEC, CANADA

来源：

JOURNAL OF MOLECULAR CATALYSIS | 1993年 / 82卷 / 2-3期

关键词：

DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY; TRANSITION-METAL OXIDES;

D O I：

暂无

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：

The LCGTO-MCP-LSD (linear combination of Gaussian type orbitals - model core potential - local spin density) method has already been tested in a wide range of applications, including transition metals, transition-metal clusters, transition-metal oxide molecules and clusters. In this contribution a very brief overview of the density functional methodology, some remarks on the program deMon, developed in our laboratory, and a survey on recent applications aimed at delimiting the possibilities and limitations are given. The most recent applications of DFT to transition-metal oxide diatomics are discussed focusing on the usefulness of the methodology in theoretical spectroscopy as well as in describing metal-oxygen bonding.

引用

页码：117 / 129

页数：13

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