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

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．

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.