Prediction of crystal structures

被引：84

作者：

Schmidt, MU

Englert, U

机构：

[1] Institut für Anorganische Chemie, Technische Hochschule Aachen, D-52074 Aachen

来源：

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS | 1996年 / 10期

关键词：

D O I：

10.1039/dt9960002077

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The atom-atom potential method has been demonstrated to quantify intermolecular interactions in molecular crystals of organometallic compounds. A sufficiently general minimization program with a robust steepest-descent algorithm has been used successfully to show that experimentally determined crystal structures correspond to energy minima. The algorithm may be used to predict hitherto unknown crystal structures starting from random packings.

引用

收藏

页码：2077 / 2082

页数：6

相关论文

共 45 条

[31] VALENCE ORBITAL IONIZATION ENERGIES FOR 2ND-ROW TRANSITION-ELEMENTS [J].

MUNITA, R ;

LETELIER, JR .

THEORETICA CHIMICA ACTA, 1981, 58 (03) :167-171

[32] STRUCTURAL DETERMINATION OF CYCLOBUTADIENE-IRON-TRICARBONYL COMPOUNDS BY ELECTRON DIFFRACTION IN GASES [J].

OBERHAMM.H ;

BRUNE, HA .

ZEITSCHRIFT FUR NATURFORSCHUNG PART A-ASTROPHYSIK PHYSIK UND PHYSIKALISCHE CHEMIE, 1969, A 24 (04) :607-&

[33]

Pertsin A. J., 1987, ATOM ATOM POTENTIAL

[34] HEXASILYLBENZENE, C6(SIH3)6 [J].

RUDINGER, C ;

BERUDA, H ;

SCHMIDBAUR, H .

CHEMISCHE BERICHTE-RECUEIL, 1992, 125 (06) :1401-1403

[35]

SCHMIDT MU, 1995, THESIS RWTH AACHEN S

[36]

SPANIOL TP, 1992, THESIS RWTH AACHEN

[37] TETRAHEDRAL AND OTHER M2L6 TRANSITION-METAL DIMERS [J].

SUMMERVILLE, RH ;

HOFFMANN, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (23) :7240-7254

[38]

TIMOFEEVA TV, 1980, RUSS CHEM REV, V49, P509

[39] SYNTHESIS AND STRUCTURE OF A NOVEL MU-DIMETHYLDIMETHYLENECYCLOPENTENYL BIS(MU-HYDRIDO) MIXED-VALENCE TITANIUM(III) TITANIUM(II) COMPOUND [J].

TROYANOV, SI ;

MACH, K ;

VARGA, V .

ORGANOMETALLICS, 1993, 12 (09) :3387-3389

[40] ACCELERATED CONVERGENCE OF CRYSTAL-LATTICE POTENTIAL SUMS [J].

WILLIAMS, DE .

ACTA CRYSTALLOGRAPHICA SECTION A-CRYSTAL PHYSICS DIFFRACTION THEORETICAL AND GENERAL CRYSTALLOGRAPHY, 1971, A 27 (SEP1) :452-&

← 1 2 3 4 5 →