FE AND NI AB-INITIO EFFECTIVE POTENTIALS FOR USE IN MOLECULAR CALCULATIONS

被引：170

作者：

MELIUS, CF

OLAFSON, BD

GODDARD, WA III

机构：

[1] SANDIA LABS, ALBUQUERQUE, NM 87115 USA

[2] CALTECH, ARTHUR AMOS NOYES LAB CHEM PHYS, PASADENA, CA 91109 USA

来源：

CHEMICAL PHYSICS LETTERS | 1974年 / 28卷 / 04期

关键词：

WAVE-FUNCTIONS; PSEUDOPOTENTIALS; NA;

D O I：

10.1016/0009-2614(74)80079-5

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：

引用

页码：457 / 462

页数：6

共 19 条

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GODDARD, WA .

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KAHN LR, 1971, THESIS CALIFORNIA I

[9] THEORETICAL DESCRIPTION OF AN ASYMMETRIC, NONRESONANT CHARGE-TRANSFER PROCESS - LI+NA+ REVERSIBLE LI+ +NA - 2-STATE APPROXIMATION [J].

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[10] USE OF AB-INITIO G1 EFFECTIVE POTENTIALS FOR CALCULATIONS OF MOLECULAR EXCITED-STATES [J].

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