A COMPARISON OF X-ALPHA-LCAO AND X-ALPHA-SCATTERED WAVE RESULTS FOR A NI-4 CLUSTER

被引：11

作者：

MESSMER, RP

LAMSON, SH

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1982年 / 90卷 / 01期

关键词：

D O I：

10.1016/0009-2614(82)83319-8

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：31 / 39

页数：9

共 21 条

[1] THE ELECTRONIC-STRUCTURE OF SMALL NICKEL ATOM CLUSTERS [J].

BASCH, H ;

NEWTON, MD ;

MOSKOWITZ, JW .

JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (09) :4492-4510

[2] BULK PROPERTIES OR NOT - THE ELECTRONIC-STRUCTURE OF SMALL METAL-CLUSTERS [J].

DEMUYNCK, J ;

ROHMER, MM ;

STRICH, A ;

VEILLARD, A .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (07) :3443-3453

[3] 1ST-ROW DIATOMIC-MOLECULES AND LOCAL DENSITY MODELS [J].

DUNLAP, BI ;

CONNOLLY, JWD ;

SABIN, JR .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (12) :4993-4999

[4] SOME APPROXIMATIONS IN APPLICATIONS OF X-ALPHA THEORY [J].

DUNLAP, BI ;

CONNOLLY, JWD ;

SABIN, JR .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (08) :3396-3402

[5] RELAXATION EFFECT IN THE SLATER TRANSITION-STATE [J].

GOPINATHAN, MS .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1979, 12 (04) :521-529

[6] NORM-CONSERVING PSEUDOPOTENTIALS [J].

HAMANN, DR ;

SCHLUTER, M ;

CHIANG, C .

PHYSICAL REVIEW LETTERS, 1979, 43 (20) :1494-1497

[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] ERRORS IN THE SLATER TRANSITION-STATE METHOD FOR SPIN-POLARIZED CALCULATIONS OF LOCALIZED CORE LEVELS [J].

LAMSON, SH ;

MESSMER, RP .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (06) :3102-3106

[9] THEORETICAL TREATMENT OF THE ELECTRONIC-STRUCTURE OF SMALL METALLIC PARTICLES [J].

MESSMER, RP .

SURFACE SCIENCE, 1981, 106 (1-3) :225-238

[10] MOLECULAR-ORBITAL STUDIES OF TRANSITION-METAL AND NOBLE-METAL CLUSTERS BY SELF-CONSISTENT-FIELD CHIALPHA SCATTERED-WAVE METHOD [J].

MESSMER, RP ;

KNUDSON, SK ;

JOHNSON, KH ;

DIAMOND, JB ;

YANG, CY .

PHYSICAL REVIEW B, 1976, 13 (04) :1396-1415

← 1 2 3 →