在RHF／STO－3G、STO－3G和3－21G（仅对ZE型）水平上，用abinitioSCF方法优化得到1，2－二硒－3，4－二硫方酸（3，4－二巯基－3－环丁烯－1，2－二硒酮）三种平面异构体的平衡构型，进一步用3－21G／／STO－3G（对ZZ和EE型）方法计算总能量，发现三种平面导构体中ZZ型是最稳定构象，ZE型次之，并与1，2－二硒方酸和3，4－二硫方酸从头算结果作了比较，用abinitio数值方法在STO－3G水平上计算了三种异构体的谐振动频率． Optimization of the abinitioSCF method at the level of RHF / STO-3G, STO-3G and 3-21G (ZE only) yields 1,2-didelenium-3,4- -3-cyclobutene-1,2-didelenone), the total energy was further calculated using the 3-21G // STO-3G method (for ZZ and EE types) and found that the tris The ZZ type is the most stable conformation in planar conductors, followed by ZE, and compared with ab initio calculations of 1,2-dianselen and 3,4-dithiosemicarbazide. -3G level calculated the harmonic vibration frequency of three isomers.