THE APPLICATION OF AN ATOMIC EFFECTIVE POTENTIAL TO THE ELECTRONIC-STRUCTURE AND BONDING OF SI-2

被引：10

作者：

MOSKOWITZ, JW ^{[1
]}

TOPIOL, S ^{[1
]}

SNYDER, LC ^{[1
]}

机构：

[1] BELL TEL LABS INC,MURRAY HILL,NJ 07974

来源：

JOURNAL OF CHEMICAL PHYSICS | 1980年 / 73卷 / 02期

关键词：

D O I：

10.1063/1.440196

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：881 / 886

页数：6

共 21 条

[1]

Bobrowicz F.W., 1977, MODERN THEORETICAL C, V3

[2] AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES [J].

CLEMENTI, E .

IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) :2-&

[3] SELF-CONSISTENT PSEUDOPOTENTIAL METHOD FOR LOCALIZED CONFIGURATIONS - MOLECULES [J].

COHEN, ML ;

SCHLUTER, M ;

CHELIKOWSKY, JR ;

LOUIE, SG .

PHYSICAL REVIEW B, 1975, 12 (12) :5575-5579

[4]

ERNST C, UNPUBLISHED

[5] GENERALIZED VALENCE BOND DESCRIPTION OF BONDING IN LOW-LYING STATES OF MOLECULES [J].

GODDARD, WA ;

DUNNING, TH ;

HUNT, WJ ;

HAY, PJ .

ACCOUNTS OF CHEMICAL RESEARCH, 1973, 6 (11) :368-376

[6] GENERALIZED VALENCE BOND DESCRIPTION OF SIMPLE ALKANES, ETHYLENE, AND ACETYLENE [J].

HAY, PJ ;

HUNT, WJ ;

GODDARD, WA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (24) :8293-&

[7] ABINITIO EFFECTIVE CORE POTENTIALS - REDUCTION OF ALL-ELECTRON MOLECULAR-STRUCTURE CALCULATIONS TO CALCULATIONS INVOLVING ONLY VALENCE-ELECTRONS [J].

KAHN, LR ;

BAYBUTT, P ;

TRUHLAR, DG .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (10) :3826-3853

[8] FE AND NI AB-INITIO EFFECTIVE POTENTIALS FOR USE IN MOLECULAR CALCULATIONS [J].

MELIUS, CF ;

OLAFSON, BD ;

GODDARD, WA .

CHEMICAL PHYSICS LETTERS, 1974, 28 (04) :457-462

[9] AB-INITIO EFFECTIVE POTENTIALS FOR USE IN MOLECULAR QUANTUM-MECHANICS [J].

MELIUS, CF ;

GODDARD, WA .

PHYSICAL REVIEW A, 1974, 10 (05) :1528-1540

[10] COMPARISON OF CHARGE-DENSITIES AND PSEUDO CHARGE-DENSITIES FOR SI2 [J].

MILLER, DJ ;

HANEMAN, D ;

BAERENDS, EJ ;

ROS, P .

PHYSICAL REVIEW LETTERS, 1978, 41 (03) :197-200

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