THE 1994 ALCAN-AWARD-LECTURE - DENSITY-FUNCTIONAL THEORY AS A PRACTICAL TOOL IN STUDIES OF ORGANOMETALLIC ENERGETICS AND KINETICS - BEATING THE HEAVY-METAL BLUES WITH DFT

被引：265

作者：

ZIEGLER, T

机构：

来源：

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 1995年 / 73卷 / 06期

关键词：

DENSITY FUNCTIONAL THEORY; ENERGETICS; KINETICS; ORGANOMETALLIC; CATALYSIS;

D O I：

10.1139/v95-095

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An evaluation is given of approximate density functional theory as a practical tool in studies on organometallic energetics and kinetics. The evaluation covers electronic excitations and ionizations, electron capture, conformational changes, molecular vibrations, and bond energies, as well as reaction profiles.

引用

页码：743 / 761

页数：19

共 206 条

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