Madelung常数和晶格能的计算机辅助计算

MADELUNG CONSTANT AND COMPUTER AIDED\=COMPUTATION OF IONIC CRYSTAL LATTICE ENERGY

指出了Ｍａｄｅｌｕｎｇ常数推导中的一个错误。这个错误仍然存在于当今晶体化学的著作中。接着给出一种利用数论和计算机技术计算离子晶体晶格能的有效方法。

Firstly a mistake in deducing Madelung constant was pointed out in this paper.The mistake has remained in some present works of crystal chemistry.Then an effective method of calculating ionic lattice energy was given by using of nunmber theory and computer technique in this paper.