SIMULATION OF CRYSTAL-STRUCTURES BY A COMBINED DISTANCE-LEAST-SQUARES VALENCE-RULE METHOD

被引：15

作者：

KROLL, H ^{[1
]}

MAURER, H ^{[1
]}

STOCKELMANN, D ^{[1
]}

BECKERS, W ^{[1
]}

FULST, J ^{[1
]}

KRUSEMANN, R ^{[1
]}

STUTENBAUMER, T ^{[1
]}

ZINGEL, A ^{[1
]}

机构：

[1] UNIV MUNSTER,INST NUMER & INSTRUMENTELLE MATH,W-4400 MUNSTER,GERMANY

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 1992年 / 199卷 / 1-2期

关键词：

COMPUTER SIMULATION; DISTANCE-LEAST-SQUARES METHOD; VALENCE-RULE METHOD; CRYSTAL STRUCTURES; BOND LENGTHS;

D O I：

10.1524/zkri.1992.199.1-2.49

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The distance-least-squares (DLS) method and the valence-rule (VR) method are combined into a single computer program to predict bond lengths and bond angles in inorganic (static) crystal structures. The strength of the DLS method which allows refinement of the coordinates of all atoms in the asymmetric unit is preserved. Its weaknesses in positioning light atoms (H, Li) and in estimating polyhedral distortion are eliminated by introducing the valence rule condition: the sum of bond strengths around each atom has to agree with its formal valence. Consequently, the objective function to be minimized consists of three terms: the distance-, angle-, and valence-least-squares terms (DVLS method). Examples of structure simulations using the DVLS program are given and are compared with results based on the VR method as given in the literature.

引用

页码：49 / 66

页数：18

共 21 条

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