ELASTIC-TENSOR ATOM ATOM POTENTIAL CALCULATIONS FOR MOLECULAR-CRYSTALS - C6H6 AND CO(NH2)2

被引：12

作者：

PAVLIDES, P ^{[1
]}

PUGH, D ^{[1
]}

ROBERTS, KJ ^{[1
]}

机构：

[1] SERC,DARESBURY LAB,WARRINGTON WA4 4AD,CHESHIRE,ENGLAND

来源：

ACTA CRYSTALLOGRAPHICA SECTION A | 1991年 / 47卷

关键词：

D O I：

10.1107/S0108767391007353

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The numerical method for calculating the elastic constants of molecular crystals, using the crystal packing program PCK83, developed and applied to the model case of CO2 in previous work is here extended to benzene (C6H6) and urea [(NH2)2CO] crystals. Inter-atomic potential-energy functions coupled with rigid-molecule constraints are used, taking the entire angular dependence into account. Correlation with other calculations and experimental data is good.

引用

页码：846 / 850

页数：5

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