节点文献
原子热振动参数及误差的计算
On the Calculation of Atomic Thermal Vibration Parameters and Their Estimated Standard Deviations
【摘要】 本文在晶体结构中原子各向异性热振动参数Ui,j与Bi,j关系的基础上,讨论了从现有通用程序计算所得的各向异性热振动参数Bi,j出发,计算等效各向同性热振动参数Ueq的问题;并从误差理论出发.得出等效各向同性热振动参数Ueq的标难偏差计算公式.用FORTRAN语言编写了由Bi,j计算Ueq及其标准偏差的程序,可供晶体学工作者实际使用.
【Abstract】 In this paper we discuss the calculation of atomic equivalent isotropic thermal vibration parametersU_eq from anisotropic thermal parameters Bi,j’s, which can be calculated by the usual crystal structure determination prograrn package. The calculation of the estimated standard deviation of Ueq, σd(U_eq), is alsodiscussed based on the deviation theory. An usable RORTRAN program is presented.
【关键词】 晶体结构;
热振动参数;
标准偏差;
计算机程序;
【Key words】 crystal structure; thermal parameter; estimated standard deviation; computer program;
【Key words】 crystal structure; thermal parameter; estimated standard deviation; computer program;
- 【文献出处】 杭州大学学报(自然科学版) ,JOURNAL OF HANGZHOU UNIVERSITY(NATURE SCIENCE) , 编辑部邮箱 ,1997年03期
- 【分类号】O723
- 【下载频次】84