Optimized structures of bimetallic systems: A comparison of full- and broken-symmetry density functional calculations

被引：67

作者：

Lovell, T

McGrady, JE

Stranger, R

Macgregor, SA

机构：

[1] AUSTRALIAN NATL UNIV, DEPT CHEM, CANBERRA, ACT 0200, AUSTRALIA

[2] AUSTRALIAN NATL UNIV, RES SCH CHEM, CANBERRA, ACT 0200, AUSTRALIA

来源：

INORGANIC CHEMISTRY | 1996年 / 35卷 / 11期

关键词：

D O I：

10.1021/ic951564k

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

[No abstract available]

引用

页码：3079 / 3080

页数：2

共 39 条

[11] X-ALPHA, CR-2, AND THE SYMMETRY DILEMMA [J].

DUNLAP, BI .

PHYSICAL REVIEW A, 1983, 27 (04) :2217-2219

[12] CR-2 IN DENSITY-FUNCTIONAL THEORY - APPROXIMATE SPIN PROJECTION [J].

EDGECOMBE, KE ;

BECKE, AD .

CHEMICAL PHYSICS LETTERS, 1995, 244 (5-6) :427-432

[13] MOLECULAR AND ELECTRONIC-STRUCTURE OF THE CONFACIAL DIOSMIUM(III) NONABROMIDE COMPLEX ANION - X-RAY CRYSTALLOGRAPHY OF RB3OS2BR9 AND DIRECT COMPARISONS OF [OS2BR9]3- WITH [RU2BR9]3- [J].

GHELLER, SF ;

HEATH, GA ;

HOCKLESS, DCR ;

HUMPHREY, DG ;

MCGRADY, JE .

INORGANIC CHEMISTRY, 1994, 33 (18) :3986-3989

[14]

GINSBERG AP, 1980, J AM CHEM SOC, V102, P111, DOI 10.1021/ja00521a020

[15] MECHANISMS FOR MAGNETIC EXCHANGE IN SOME BINUCLEAR HALIDE COMPLEXES OF CHROMIUM(III) AND MOLYBDENUM(III) [J].

GREY, IE ;

SMITH, PW .

AUSTRALIAN JOURNAL OF CHEMISTRY, 1971, 24 (01) :73-&

[16] PROBLEMS IN THE THEORETICAL DESCRIPTION OF METAL METAL MULTIPLE BONDS OR HOW I LEARNED TO HATE THE ELECTRON CORRELATION-PROBLEM [J].

HALL, MB .

POLYHEDRON, 1987, 6 (04) :679-684

[17] DISCOVERY OF OSMIUM(III) AND OSMIUM(IV) BINUCLEAR NONAHALIDE COMPLEXES - THE SYNTHESIS, VOLTAMMETRY, AND SPECTRO-ELECTROCHEMISTRY OF (BU4N)3[OSIII2BR9] AND (BU4N)[OSIV2BR9], AND THEIR RELATIONSHIP TO THE CORRESPONDING DI-OSMIUM DECAHALIDES [J].

HEATH, GA ;

HUMPHREY, DG .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1990, (09) :672-674

[18] INTERPRETATION OF THE ELECTRONIC-SPECTRA OF THE CONFACIAL BIOCTAHEDRAL NONAHALIDES [RU2CL9](3-) AND [RU2BR9](3-) USING THE SCF-X-ALPHA-SW METHOD - LOCATION OF THE SIGMA-]SIGMA-ASTERISK-TRANSITION [J].

HEATH, GA ;

MCGRADY, JE .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1994, (24) :3759-3767

[19]

HEATH GA, 1994, INORG CHEM, V30, P4107

[20] DELTA-]DELTA-STAR REVISITED - WHAT THE ENERGIES AND INTENSITIES MEAN [J].

HOPKINS, MD ;

GRAY, HB ;

MISKOWSKI, VM .

POLYHEDRON, 1987, 6 (04) :705-714

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