理论研究C8H80-（H2O）n（n=1～5）团簇

Theoretical studies on the C_8H_8O-(H_2O)_n(n=1～5) clusters

应用密度泛函B3LYP／6—31＋G（d，p）方法对C8H80-（H2O）n（n=1～5）团簇这种弱相互作用体系进行垒自由度能量梯度优化，得到该系列团簇的稳定蛄构．计算结果表明。在该系列二元团簇中，一方面水分子数目的多少对苯基丙酮分子的结构影响很小，另一方面由于苯基丙酮分子的存在，破坏了团簇中水分子的对称性结构，在团簇内部极力形成O—H—O这样弯曲的有方向性的氢键．对苯基丙酮-水这样结构复杂的团簇，指认光谱的难度非常大，本文只讨论了与C=O有关的振动峰和水分子的对称伸缩振动的最强峰．

The DFT-B3LYP method combined with the standard 6-31 ＋ G（d,p） basis set is used to optimize the structures of the series of weak interaction clusters C8H80-（H2O）n（n=1～5）. The stable structures of those clusters are obtained and the geometry characters are analyzed. The calculated results show that the number of the H2O molecule has little effect on the structure of C8H80-（H2O）n clusters, on the other hand, the C8H8O molecule destroys the symmetry structure of H2O molecule in clusters and forms the bending and oriented hydrogen-bond O - H - O. In this paper we only discuss the typical vibrational speaks of those series of clusters owing to the difficulties of assigning the detailed vibratiaonal spectra.