Semi-empirical methods as a tool in solid-state chemistry

被引:25
作者
Gale, JD [1 ]
机构
[1] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AY, England
来源
FARADAY DISCUSSIONS | 1997年 / 106卷
关键词
D O I
10.1039/a701331k
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A new method for performing periodic calculations using the MNDO, AMI and PM3 semi-empirical methods, with treatment of the long range interactions by lattice summation techniques, has been devised and implemented. The performance of the existing parametrisations are examined for the bulk and surface properties of alumina, the prediction of the relative stability of silica polymorphs, and for the modelling of ice crystals. While the results for the more ionic materials suggest that some reparametrisation will be needed for solid-state problems, the method shows promise for molecular crystals, particularly those where hydrogen bonding is the dominant interaction.
引用
收藏
页码:219 / 232
页数:14
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