报告题目：From molecular potential energy surface to the role of ro-vibrational energy quasi-classical dynamics

报告人：Prof. M. Y. Ballester

邀请人：杨欢，彭勇刚博士

报告时间：2016－08－12 9:30

报告地点：知新楼C1013会议室

报告内容摘要：

From the Born-Oppenheimer approximation arises the concept of potential energy surface (PES): In a molecular system the motion of atomic nuclei is governed by the energy solution of the electronic problem. Electronic structure calculations provides approximate values for specific configurations of the nuclei. Such values can be properly represented using functions describing all the possible system configurations. With the knowledge of this potential is possible to use quantum or classical mechanics to study time evolution of the system. In the talk fundamental ideas of representing a four-body PES, in the frame of double many-body expansion formalism, will be discussed. The quasi-classical trajectories methodology is reviewed as well. These methodologies are combined to study the role of ro-vibrational energy in the reaction OH + SO -> H + SO2.

报告人简介：Prof. M . Y. Ballester, Departamento de Fisica, ICE, Universidade Federal de Juiz de Fora, Juiz de Fora, Brasil