LOCAL SPIN-DENSITY DESCRIPTION OF MULTIPLE METAL-METAL BONDING - MO2 AND CR-2

被引：71

作者：

BERNHOLC, J

HOLZWARTH, NAW

机构：

来源：

PHYSICAL REVIEW LETTERS | 1983年 / 50卷 / 19期

关键词：

D O I：

10.1103/PhysRevLett.50.1451

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

引用

页码：1451 / 1454

页数：4

共 31 条

[11] NATURE OF MO-MO AND CR-CR MULTIPLE BONDS - A CHALLENGE FOR THE LOCAL-DENSITY APPROXIMATION [J].

GOODGAME, MM ;

GODDARD, WA .

PHYSICAL REVIEW LETTERS, 1982, 48 (03) :135-138

[12] EXCHANGE AND CORRELATION IN ATOMS, MOLECULES, AND SOLIDS BY SPIN-DENSITY FUNCTIONAL FORMALISM [J].

GUNNARSSON, O ;

LUNDQVIST, BI .

PHYSICAL REVIEW B, 1976, 13 (10) :4274-4298

[13] MASS-SPECTROMETRIC OBSERVATION AND BOND-DISSOCIATION ENERGY OF DIMOLYBDENUM, MO2(G) [J].

GUPTA, SK ;

ATKINS, RM ;

GINGERICH, KA .

INORGANIC CHEMISTRY, 1978, 17 (11) :3211-3213

[14] BOND-ENERGY AND CONFORMATION OF THE MOLYBDENUM-TO-MOLYBDENUM TRIPLE BOND [J].

HALL, MB .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (06) :2104-2106

[15] NORM-CONSERVING PSEUDOPOTENTIALS [J].

HAMANN, DR ;

SCHLUTER, M ;

CHIANG, C .

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

[16] DENSITY FUNCTIONAL THEORY AND MOLECULAR BONDING .3. IRON-SERIES DIMERS [J].

HARRIS, J ;

JONES, RO .

JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (02) :830-841

[17] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[18]

HOPKINS JB, UNPUB

[19] DISSOCIATION ENERGY OF CR2 [J].

KANT, A ;

STRAUSS, B .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (08) :3161-&

[20] NON-SINGULAR ATOMIC PSEUDOPOTENTIALS FOR SOLID-STATE APPLICATIONS [J].

KERKER, GP .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1980, 13 (09) :L189-L194

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