摘要
利用量子化学半经验计算PM3方法，对硅酸盐矿物结构中重要的六元环体系的各种同分异构体进行了能量差值的计算研究。同实验结果相比，计算的能量差值△E具有较好的精度，本文用这些△E值具体讨论了六元环的各种形式中Al避免原则的正确性和多样性。
The energy differences of isomers of six-membered rings in alumo-silicate minerals havebeen investigated by using the PM3 semiempirical molecular orbita1 method. The calculated energydifferences are more consistent with the experimental results than with those of Tossell's. Alavoidance rule or Loewenstein's rule in all kinds of six-membered rings has been discussed in termsof these energy differences.
出处
《矿物学报》
CAS
CSCD
北大核心
1996年第1期48-52,共5页
Acta Mineralogica Sinica
关键词
铝硅酸盐矿物
六元环
铝
避免原则
Al avoidance rule
six-membered ring
alumo-silicate
PM3 calculation
