Theoretical prediction of a crystal structure

被引：31

作者：

Wawak, RJ ^{[1
]}

Gibson, KD ^{[1
]}

Liwo, A ^{[1
]}

Scheraga, HA ^{[1
]}

机构：

[1] CORNELL UNIV,BAKER LAB CHEM,ITHACA,NY 14853

来源：

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 1996年 / 93卷 / 05期

关键词：

diffusion equation; structure prediction; multiple-minima problem; DIFFUSION EQUATION METHOD; MULTIPLE-MINIMA PROBLEM; GLOBAL OPTIMIZATION; MOLECULES; CLUSTERS;

D O I：

10.1073/pnas.93.5.1743

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The diffusion equation method of global minimization is applied to compute the crystal structure of S-6, with no a priori knowledge about the system. The experimental lattice parameters and positions and orientations of the molecules in the unit cell are predicted correctly.

引用

收藏

页码：1743 / 1746

页数：4

相关论文

共 24 条

[1]

BERNSTEIN J, 1978, J AM CHEM SOC, V100, P673, DOI 10.1021/ja00471a001

[2] CRYSTAL AND MOLECULAR STRUCTURE OF S6 (SULFUR-6) [J].

DONOHUE, J ;

GOLDISH, E ;

CARON, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1961, 83 (18) :3748-&

[3]

DZYABCHENKO AV, 1984, J STRUCT CHEM+, V25, P559, DOI 10.1007/BF00747241

[4]

DZYABCHENKO AV, 1989, KRISTALLOGRAFIYA+, V34, P226

[5] THEORETICAL STRUCTURES OF CRYSTALLINE BENZENE - THE SEARCH FOR A GLOBAL MINIMUM OF THE LATTICE ENERGY IN 4 SPACE-GROUPS [J].

DZYABCHENKO, AV .

JOURNAL OF STRUCTURAL CHEMISTRY, 1984, 25 (03) :416-420

[6] GENERATION OF POSSIBLE CRYSTAL-STRUCTURES FROM THE MOLECULAR-STRUCTURE FOR LOW-POLARITY ORGANIC-COMPOUNDS [J].

GAVEZZOTTI, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (12) :4622-4629

[7] PREDICTION OF MOLECULAR-CRYSTAL STRUCTURES BY MONTE-CARLO SIMULATED ANNEALING WITHOUT REFERENCE TO DIFFRACTION DATA [J].

GDANITZ, RJ .

CHEMICAL PHYSICS LETTERS, 1992, 190 (3-4) :391-396

[8] CRYSTAL PACKING WITHOUT SYMMETRY CONSTRAINTS .2. POSSIBLE CRYSTAL PACKINGS OF BENZENE OBTAINED BY ENERGY MINIMIZATION FROM MULTIPLE STARTS [J].

GIBSON, KD ;

SCHERAGA, HA .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (11) :3765-3773

[9] CRYSTAL PACKING WITHOUT SYMMETRY CONSTRAINTS .1. TESTS OF A NEW ALGORITHM FOR DETERMINING CRYSTAL-STRUCTURES BY ENERGY MINIMIZATION [J].

GIBSON, KD ;

SCHERAGA, HA .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (11) :3752-3764

[10] CONSISTENT FORCE-FIELD STUDIES OF INTER-MOLECULAR FORCES IN HYDROGEN-BONDED CRYSTALS .2. BENCHMARK FOR THE OBJECTIVE COMPARISON OF ALTERNATIVE FORCE-FIELDS [J].

HAGLER, AT ;

LIFSON, S ;

DAUBER, P .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (18) :5122-5130