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在MP2/6-311++G（d,p）和QCISD（t）/6-311++G（3df,2p）（单点）水平下计算得到了包括8个异构体和12个过渡态的HPO2体系势能面.在势能面上,异构体cis-HOPO（EI）的能量是最低的,其次是trans-HOPO（E2）和HPO（O）（C2v,E3）,能量分别比cis-HOPO高10.99和48.36 kJ/mol.根据体系的势能面,只有异构体E1和E3具有较高的动力学稳定性,在实验中应该可以观测到.PH和O2直接反应生成的cis-HPOO（E5）和trans-HPOO（E6）经过几步势垒较低的异构化过程就可以异构化为具有较高动力学稳定性的产物E1;而OH和PO反应可直接生成E1.计算结果较好地解释了相关实验.
Comprising 8 isomers and 12 transitions calculated at MP2 / 6-311 ++ G (d, p) and QCISD (t) / 6-311 ++ G (3df, 2p) The energies of the cis-HOPO (EI) isomers are lowest on the potential energy surface, followed by trans-HOPO (E2) and HPO (O) (C2v, E3) -HOPO is 10.99 and 48.36 kJ / mol, respectively. According to the potential energy surface of the system, only the isomers E1 and E3 have high kinetic stability and should be observed in the experiment. The cis-HPOO (E5) and trans-HPOO (E6) can be isomerized to E1 with high kinetic stability after a few steps lower barrier isomerization process, while E1 and PO reaction can directly generate E1. The results better explain the related experiments.