摘要
本文计算了cis-[PtDMBA(ClCH_2CO_2)2]晶体的双相角结构不变量ψ_2=ψ_H+ψ_H,统计了其值为负时ψ_2随E的分布情况。对该晶体的计算结果表明,对于具有实际意义的较大E值的ψ,都能用Hauptman概率式给出可靠的符号估计。五个柯卡因及其衍生物晶体的结果也支持这一结论。
The two-phase structure invariants for the crystal2 ψ2=ρH+ρH, are calculated, and the statistical distribution of negative ψ2 with E is obtained. The results for this crystal show that Hauptman's probabilistic formula[1] (1) may reliably determine the signs of ψ2 as long as their E values are not too small in practical use. The computational results for other 5 crystals, C18H24NO4 and its derivatives, also support the above conclusion
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
1990年第7期1174-1178,共5页
Acta Physica Sinica
基金
国家自然科学基金资助的课题
