Molecular packing groups and ab initio crystal-structure prediction

被引:13
作者
Gao, DQ [1 ]
Williams, DE [1 ]
机构
[1] Univ Louisville, Dept Chem, Louisville, KY 40292 USA
来源
ACTA CRYSTALLOGRAPHICA SECTION A | 1999年 / 55卷
关键词
D O I
10.1107/S0108767398016134
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Ab initio crystal structure prediction can proceed by minimization of the packing energy of Z independent molecules per cell, or alternatively by energy minimization taking one molecule as independent and Z-1 molecules as related by assumed space-group symmetry. In the former method, a large number of positional variables must be considered. In the latter method, a large number of space groups must be considered. An alternative, more efficient, procedure is proposed, where it is recognized that values of Z and the number of molecules in the asymmetric unit, Z', impose restrictions on possible space groups. Examples of application of this method to crystal structure prediction are given.
引用
收藏
页码:621 / 627
页数:7
相关论文
共 19 条
[1]   COMPARISON BETWEEN STRUCTURAL-ANALYSES OF PLASTIC AND BRITTLE CRYSTALS [J].
AMOUREUX, JP ;
FOULON, M .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1987, 43 :470-479
[2]   CRYSTAL STRUCTURE OF 3,6-BISDIAZOCYCLOHEXANETETRAONE, C6N4O4 [J].
ANSELL, GB .
JOURNAL OF THE CHEMICAL SOCIETY B-PHYSICAL ORGANIC, 1969, (06) :729-&
[3]  
*BIOS TECHN, 1989, DISC
[4]   TOWARDS A GRAMMAR OF CRYSTAL PACKING [J].
BROCK, CP ;
DUNITZ, JD .
CHEMISTRY OF MATERIALS, 1994, 6 (08) :1118-1127
[5]  
FRISCH MJ, 1995, GAUSSIAN94 REV C2
[6]  
Hahn T., 2006, International Tables for Crystallography, VA
[7]   CRYSTAL-STRUCTURE OF TETRACYCLO[5,3,1,1(2,6),0(4,9)]DODECANE (ICEANE) [J].
HAMON, DPG ;
RASTON, CL ;
TAYLOR, GF ;
VARGHESE, JN ;
WHITE, AH .
AUSTRALIAN JOURNAL OF CHEMISTRY, 1977, 30 (08) :1837-1840
[8]   CRYSTAL STRUCTURE OF LOWER PARAFFINS .4. REFINEMENT OF CRYSTAL STRUCTURES OF PENTANE AND OCTANE [J].
MATHISEN, H ;
NORMAN, N ;
PEDERSEN, BF .
ACTA CHEMICA SCANDINAVICA, 1967, 21 (01) :127-&
[9]   SPACE-GROUP FREQUENCIES FOR ORGANIC-COMPOUNDS [J].
MIGHELL, AD ;
HIMES, VL ;
RODGERS, JR .
ACTA CRYSTALLOGRAPHICA SECTION A, 1983, 39 (SEP) :737-740
[10]   CRYSTAL STRUCTURE OF LOWER N-PARAFFINS .2. N-HEXANE [J].
NORMAN, N ;
MATHISEN, H .
ACTA CHEMICA SCANDINAVICA, 1961, 15 (08) :1755-&