DISSOCIATION OF HYDROGEN AND NITROGEN MOLECULES STUDIED USING DENSITY-FUNCTIONAL THEORY

被引：27

作者：

LEE, AM

HANDY, NC

机构：

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1993年 / 89卷 / 22期

关键词：

D O I：

10.1039/ft9938903999

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：

As density functional theory becomes a serious method for computational chemists, it is important to understand how elementary problems are treated. We examine the potential-energy curves for the dissociation of the hydrogen and nitrogen molecules.

引用

页码：3999 / 4003

页数：5

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