晶体锂和自由原子锂的X射线原子形状因子的计算

晶体锂和自由原子锂的X射线原子形状因子的计算 CALCULATIONS OF THE X-RAY ATOMIC FORM FACTORS FOR CRYSTAL AND FREE ATOM OF LITHIUM 金准智 Jin Zhanzhi Zou Xianwu first-author 邹宪武 采用相同的局城密度势和高斯基函数组,分别对晶体锂和自由原子锂进行自洽计算,得到X射线原子形状因子的值。结果表明:对于各条X射线谱线相应的值,晶体鲤和自由原子鲤的原子形状因子差别很小,低指数的f值相差约0.005。将本工作算得的同Hartree-Fock方法算得的自由锂原子的原子形状因子进行比较,H-F方法的f值偏高约0.015。H-F方法未计入相关作用是导致这种偏差的部分原因。 The X-ray atomic form factors have been computed for crystal and free atom of lithium using the same Gaussian-orbitals basis and exchange-correla-tion potential in the local density approximation.The results show that the differences are rather small between the atomic form factors for crystal lit-hium and those for free atom of lithium For small K, the differences are less than 0.005. For free atom of lithium, the form factors which we obtai-ned are about 0.015 smaller than those of the Hartree-Fock calculation. One of the reasons causing this discrepancy is that the electron correlation effect is neglected in the Hartree-Fock method. 1984-03-01 2021-04-01 3