摘要
在绘图程序STRUPLO84(R.X.Fischer)和键价理论及其参数表(I.D.Brown)的基础上,发展了具有自动计算无机晶体键价分布和正负离子键价加和值功能的FORTRAN程序OCTABV.输入要求简单,输出信息完整.为矿物学、晶体材料科学等领域的结构化学研究工作者提供了一个结构测定信息深度加工和理论研究的有效工具.
Based on the program STRUPLO84 (R.X.Fischer) and the Bond Valence parameter table (I.D.Brown,1986),OCTABV has been developed.It can automatically calculate bond valences of ions in inorganic crystals.OCTABV is valuable to analyze atomic bond valences in crystals.It is also useful to test reasonability and realiability of crystal structure data which are either experimental or imaginary as models.When the crystal structure data of Zincobotryogen are verified with OCTABV,it is proved that the coordinates of Hydrogen atoms estimated are fine and some coordinates of Sulphur atoms are irrational.
出处
《计算机与应用化学》
CAS
CSCD
1992年第2期144-148,共5页
Computers and Applied Chemistry
基金
国家自然科学基金
关键词
无机晶体结构
键价理论
计算机化学
Inorganic crystal structure
Bond valence theory
Computer chemistry
Zincobotryogen
