Photodissociation and Density Functional Calculations of Small VmOn＋ Clusters  

小尺寸VmOn＋团簇的激光光解和密度泛函计算

作　　者：李仁忠[1] 许洪光[1] 曹国进[1] 赵雨超[1] 郑卫军[1] 

机构地区：[1]中国科学院化学研究所分子反应动力学国家重点实验室、北京分子科学国家实验室,北京100190

出　　处：《Chinese Journal of Chemical Physics》2011年第5期572-579,I0004,共9页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China （No.20933008）. The theoretical calculations were conducted on the ScGrid and Deepcomp7000 of the Supercomputing Center, Com- puter Network Information Center of Chinese Academy of Sciences. We thank Dr. Xun-lei Ding and Dr. Yan-xia Zhao for valuable discussion.

摘　　要：Oxygen-poor vanadium oxide clusters, V2On＋ （n=l, 2）, V3On＋ （n=l, 2, 3）, and V4O3＋, were produced by laser vaporization and were mass-selected and photodissociated with 532 and 266 nm photons. The geometric structures and possible dissociation channels of these clusters were determined based on the comparison of density functional calculations and pho- todissociation experiments. The experiments show that the dissociation of V2O＋, V2O2＋, and V3O3＋ mainly occurs by loss of VO, while the dissociation of V3O＋ and V4O3＋ mainly occurs by loss of V atom. For the dissociation of V3O2＋, the VO loss channel is slightly dominant compared to the V loss channel. The combination of experimental results and theoretical calculations suggests that the V loss channels of V3O＋ and V4O3＋ are single photon processes at both 532 and 266 nm. The VO loss channels of V2O2＋ and V3O3＋ are multiple-photon processes at both 532 and 266 nm.

关 键 词：Mass spectrometry Mass-selection PHOTODISSOCIATION Vanadium oxide cluster 

分 类 号：O[理学]