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采用ab initio方法对B2F2分子异构体的结构进行了计算研究，并与Al2F2分子进行了比较．结果表明，B2F2具有D h对称性，3 g电子态的直线型结构FBBF是B2F2分子的最稳定异构体，对文献的结果进行了修正．在UCCSD（T，full）／6－311＋G（2df）水平下，F—B和B—B键长分别为0．129 42和 0．148 20 nm，振动频率出现在 1860．00和 1320．62 cm-1处．在 UQCISD（T，full）／6－311＋G（2df）／／UMP2（full）／6－311＋G（d）+ ZPVE水平下，3 g态的线性FBBF分子的垂直电离势为 848．58 kJ／mol，而由3 g电子态的BF二聚为3 g态的线性FBBF分子的焓变为 59．86 kJ/mol，此二聚化反应是放热反应，说明二聚化过程在能量上是有利的．
The structure of B2F2 molecular isomers was calculated by ab initio method and compared with Al2F2 molecules. The results show that B2F2 has D h symmetry. The linear structure of 3 g electronic state FBBF is the most stable isomer of B2F2 molecule, and the results of the literature are revised. At UCCSD (T, full) / 6-311 + G (2df) levels, the F-B and B-B bond lengths were 0.129 42 and 0.148 20 nm, respectively, and the vibrational frequencies appeared at 1860.00 and 1320.62 cm-1. The vertical ionization potential of the linear FBBF with 3 g state was 848.58 kJ / mol at the level of UQCISD (T, full) / 6-311 + G (2df) // UMP2 (full) / 6-311 + G , While the enthalpy of the linear FBBF molecule dimerized from 3 g BF to 3 g state becomes 59.86 kJ / mol. The dimerization reaction is an exothermic reaction, indicating that the dimerization process is energetically favorable of.