原子簇P_（12）（D_（3d））的理论研究

Theoretical Investigation on P_(12)(D_(3d)) Cluster

利用Ｇａｕｓｓｉａｎ－９２程序在６－３１Ｇ基组下优化Ｐ１２（Ｄ３ｄ）构型，研究了３Ｐ４（Ｔｄ）→Ｐ１２（Ｄ３ｄ）的相对能量，计算结果为△Ｅ＝Ｅｐ１２（Ｄ３ｄ）－３Ｅｐ４（Ｔｄ）＝－７９．８４４ｋＪ／ｍｏｌ，优化Ｐ１２（Ｄ３ｄ）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Ｐ１２（Ｄ３ｄ）原子簇的振动频率，得到的全部为正频率。

The structure of P_(12)(D3d) is optimized under 6-31G￣* basis set by using Gaussian92 program,the relative energy of 3P_4(T_d)→P_(12)(D3d),△E=E(p_12)(D_(3d)-3E_(P_4)(Td)=-79.844kJ/mol, is investigated.The result calculated by Marco was △E=E_(P_(12)(D_(3d)-3E_(P_4)(Td)=-32kJ/mol by using TUBOMOLE program SVP basis set.Comparing with Marco's result,it is shown that the structure of P_(12)(D3d) is more stable in thermochemistry,the optimized bond lengths between phosphorous atoms are closer to the experimental values,Furthermore,vibrational frequencies of the cluster of P_(12)(D3d) are also calculated.The results indicate that the D_(3d) structure of the cluster of P_(12) is a stable point on potential surface.