丙酮团簇的多光子电离解离与结构计算

用355nm激光多光子电离解离飞行时间质谱观测到在超声分子束中形成的最多为12个分子的团簇离子及其碎片.用密度泛函方法对n=2～5的丙酮团簇结构进行计算,给出了优化构型及其基态能量.结果表明,两个丙酮分子组成团簇时稳定结构为近似垂直构型.3～5个丙酮分子组成团簇时以环状结构最稳定.

Multiphoton Ionization and Dissociation of Acetone Clusters and the Strucure Calculation

Clusters and their fragments contain up to 12 acetone molecules, produced by supersonic expansion jet, are observed in the time of flight mass spectrum under 355 nm laser irradiation. The calculations using density functional theory give structures and the energies of the ground state acetone clusters for n =2~5. The results show that a near perpendicular structure is steady for 2 acetone cluster, while a circle structure is more steady for the clusters contain 3 to 5 acetone molecules.