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利用Ｇａｕｓｓｉａｎ－９２程序在６－３１Ｇ~＊基组下优化Ｐ（１２）（Ｄ_（３ｄ）构型，研究了３Ｐ_４（Ｔｄ）→Ｐ_（１２）（Ｄ_（３ｄ）的相对能量，计算结果为△Ｅ＝Ｅ_（（Ｐ_（１２）（Ｄ３ｄ）－３Ｅ_（Ｐ_４（Ｔ_ｄ）＝－７９．８４４ｋＪ／ｍｏｌ，优化Ｐ_（１２）（Ｄ_（３ｄ））获得的Ｐ－Ｐ键键长接近于实验测得的Ｐ－Ｐ单键键长，并进一步在该基组下计算了Ｐ_（１２）（Ｄ_（３ｄ）原子簇的振动频率，得到的全部为正频率，表明原子簇Ｐ_（１２）的Ｄ_（３ｄ）构型是位能面上的稳定点．
The relative energy of 3P_4 (Td) → P_ (12) (D_ (3d)) was optimized by Gaussian-92 program under the 6-31G ~ * basis set. The calculated results were The bond length of P-P bond obtained by △ E = E _ (P_ (12) (D3d) -3E_ (P_4 (T_d) = -79.844kJ / mol and P_ (12) The measured P-P single bond length, and further calculated the vibration frequency of the cluster of P_ (12) (D_ (3d)) under the basis set, all the positive frequencies obtained indicate that The D_ (3d) configuration is a stable point on the energy plane.