Quantum Dynamics Study of Vibrational Excitation and Energy Efficiency in Surmounting Energy Barrier

来源 :第五届全国计算原子与分子物理学术会议 | 被引量 : 0次 | 上传用户:houjhz
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
The reactions of Cl,F and O atoms with methane recently have been the focus of experimental1-3 and theoretical4-8 investigations to study mode selective enhancement and energy requirement on reactivity.We performed quantum dynamics,time-dependent wavepacket method to study the energy efficiency in surmounting the reaction energy barrier and vibrational enhancement on reactivity of the forward and reverse reactions of O atom with CH4.The purpose of these studies is to investigate energy requirements on reaction reactivity on more than 4 atom polyatomic reaction systems and to see if the Polanyi role9 can be extended to these reactions.
其他文献
  Fluid flow passing through bluff bodies is of great concern in both natural and industrial activities.The formation and shedding of vortex generated at the
  The Neimark-Sacker-pitchfork bifurcation can only occurs in the symmetric dynamic systems.A three-degree-of-freedom vibro-impact system with symmetry is con
  Self-synchronization,compound synchronization and intelligent control synchronization widely exist in the mechanical system engineering,while lag self-synch
研究简介使用我们新建立的研究双原子分子转动能级和振转相互作用能的转动代数方法(AMr),挖掘获得了隐藏在双原子分子实验振转能级子集合[EυJ] 中的分子纯转动能级{εJ }和
会议
研究简介在孙卫国课题组提出的计算双原子分子完全振动能谱及离解能的代数方法(AlgebraicMethod,AM)和研究双原子分子解析势能函数的能量自洽法(Energy Consistent Method,EC
会议
研究简介原子分子物理学家和物理化学家研究双原子分子振动-转动能谱{EυJ}已有约100 余年.迄今人们已能使用多种实验方法获得很多双原子分子的精确振转能谱的某个能谱子集合
会议
In the present work,we report the energy levels,and electric dipole,magnetic dipole,electric quadrupole and magnetic quadrupole transition properties for 46 lev
会议
Time dependent wave packet(TDWP)and quasiclassical trajectory(QCT)calculations have been carried out for the reaction S(3P)+ HD(X1∑g+)at the lowest 13A" state
会议
In strong-field physics,High-order harmonic generation(HHG)from molecules has attracted much attention in recent years [1].It can be used as tools for measuring
会议
  By numerically solving the Maxwell-Bloch equations using an iterative predictor-corrector finite-difference time-domain(FDTD)technique [1],we investigate pr
会议