| 报告题目 | Molecular beam studies on the dynamics of multichannel nonadiabatic reactions: O(3P) + unsaturated hydrocarbons |
| 报告人 | Prof. Piergiorgio Casavecchia |
| 报告人单位 | Dipartimento di Chimica,Biologia e Biotecnologie Università degli Studi di Perugia |
| 报告时间 | 2014-09-09 |
| 报告地点 | 科大西区，科技实验楼东楼，1617室 |
| 主办单位 | 合肥微尺度物质科学国家实验室 |
| 报告介绍 | 报告摘要：
Small unsaturated hydrocarbons, such as acetylene, ethylene, allene, methylacetylene and propene, are crucial intermediates in hydrocarbon combustion, where their dominant consumption pathways are reactions with ground-state oxygen atoms, O(3P). These reactions are characterized by a variety of energetically open, competing radical and molecular product channels, some of which can take place only via intersystem crossing (ISC) from triplet to singlet potential energy surfaces (PESs). Despite extensive kinetics and theoretical work over many decades, limited information exists on the nature of the primary products, their branching ratios, the role of ISC and the overall reaction dynamics. The method most suitable to tackle the challenge of obtaining this information is the crossed molecular beams (CMB) scattering technique with “universal” mass spectrometric detection based on “soft” ionization by tunable energy electrons or VUV synchrotron radiation. In this talk, I will report on our recent investigations of the reaction dynamics of O(3P) with acetylene, ethylene, allene, methylacetylene and propene using the CMB method. By exploiting “soft” electron-ionization we have probed all energetically allowed product channels (up to ten in O+C3H4) and characterized the dynamics, branching ratios and extent of ISC. The experimental results are compared with statistical calculations on ab initio PESs for all systems. For the benchmark multichannel nonadiabatic reaction O+C2H4 the results are also compared with those of synergic quasiclassical trajectory surface-hopping computations on full-dimensional coupled ab initio triplet and singlet PESs.
报告人简介：
Piergiorgio Casavecchia is recognised as one of the world leading player in Reaction Dynamics. He has published more than 130 papers/book chapters; and more than 200 communications to scientific meetings. His Hindex is 47. He has presented Invited Talks (about 25 over the past 10 years) at numerous international conferences on this progress and recently has been awarded the 2008 Polanyi Medal from the Royal Society of Chemistry (Polanyi lecture at the 20th Int. Symp. on Gas Kinetics, Manchester, UK (July 2008)) for his “outstanding contributions to the field of reaction kinetics/dynamics”. |
