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因苯并三氧化呋咱（ＢＴＦ）是具有广泛应用的很重要的化合物，且其晶体结构和性能的信息缺乏，故本文基于原子原子势方法（ＡＡＰＭ）预示了它的晶体结构和密度．分析了静电相互作用对ＢＴＦ晶体结构的影响．ＢＴＦ的非共面结构不能简单地不考虑电荷模型而加以预测．运用ａｂｉｎｉｔｉｏ计算求得的净原子电荷计算了它的结构参数和密度．结果发现，ＭＫＳ电荷能提供结构和密度预示与实测之间的最佳对应．由整体探索求得的分子堆积给出了合理成功的ＢＴＦ的结构和密度预测．密度预测的非精确度不超过０．０２ｇ·ｃｍ－３．
Due to the fact that benzofuran trioxide (BTF) is a very important compound with a wide range of applications and its information about its crystal structure and properties is scarce, this paper predicts its crystal structure and density based on the atomic-atomic potential method (AAPM). The effect of electrostatic interaction on the crystal structure of BTF was analyzed. The non-coplanar structure of BTF can not be predicted simply without considering the charge model. The net atomic charge calculated using abinitio was calculated for its structural parameters and density. It was found that MKS charge provides the best correspondence between structure and density predictions and observations. The molecular stacking obtained from the overall exploration gives a reasonable prediction of the structure and density of BTF. The inaccuracy of density prediction does not exceed 0.02 g · cm-3.