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本文用重叠球SCF-X_α-SW方法计算了29种Ⅳ族元素卤化物的光电子能谱,包括CH_nX_(4-n)(n=0—3;X—F,Cl,Br,I),CFCl_3,GFBr_3,GClF_3,CF_2Cl_2,CF_2Br_2,SiF_4,GeF_4及AY_4(A=Si,Ge,Sn;Y—Cl,Br),其中绝大多数计算结果是第一次发表。我们定义并仔细选择半径收缩因子f_R的值,使得计算结果跟实验光电子能谱符合得非常好。通过计算更正了一些前人工作中错误的能级指认,对实验上难于分辨的若干宽峰作出了判断,并且对氟化物及相应的氯化物、溴化物和碘化物的电子结构进行了比较。
In this paper, the photoelectron spectra of 29 Group IV elements were calculated using the overlapped sphere SCF-X_α-SW method, including CH_nX_ (4-n) (n = 0-3; X-F, Cl, Br, , GFBr_3, GClF_3, CF_2Cl_2, CF_2Br_2, SiF_4, GeF_4 and AY_4 (A = Si, Ge, Sn; Y-Cl, Br). Most of the calculations are published first. We define and carefully select the value of the radius contraction factor f_R such that the calculated result is in good agreement with the experimental photoelectron spectroscopy. The calculation of some erroneous level assignments in previous work has corrected some of the broad peaks that are difficult to discern experimentally and compared the electronic structures of fluoride with the corresponding chlorides, bromides and iodides.