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在ＲＨＦ／ＳＴＯ－３Ｇ和ＳＴＯ－３Ｇ＊水平上用ａｂｉｎｉｔｉｏＳＣＦ方法优化得到１，２－二硒方酸（３，４－二羟基－３－环丁烯－１，２－二硒酮）三种平面异构体的平衡几何构型，发现三种平面异构体中ＺＺ型是能量最低构象。用ａｂｉｎｉｔｉｏ数值方法在ＲＨＦ／ＳＴＯ－３Ｇ＊水平上计算了三种平面异构体的谐振动频率。
Three kinds of 1,2-selenium squarylium (3,4-dihydroxy-3-cyclobutene-1,2-didelenone) were obtained by the abinitioSCF method at the RHF / STO-3G and STO- The equilibrium geometry of the planar isomers found that ZZ is the lowest energy conformer in the three plane isomers. The harmonic vibration frequencies of the three planar isomers were calculated at the RHF / STO-3G * level using the abinitio numerical method.