论文部分内容阅读
HO+CO→H+CO2在燃烧和大气环境中扮演着重要角色。最近，我们采用对易不变多项式结合神经网络的方法重新构建了该体系的全维精确势能面。该势能面是该体系迄今为止最精确的全维势能面。基于该势能面，采用准经典轨线方法对该体系重新进行了反应动力学计算。
HO+CO→H+CO2体系的化学反应动力学研究
【摘 要】
：
HO+CO→H+CO2在燃烧和大气环境中扮演着重要角色。最近，我们采用对易不变多项式结合神经网络的方法重新构建了该体系的全维精确势能面。该势能面是该体系迄今为止最精确的
【机 构】
：
重庆大学化学化工学院 401331
【出 处】
：
第十五届全国化学动力学会议
【发表日期】
：
2017年期
其他文献
液相水分子的离化反应在辐射化学和辐射生物学现象中扮演非常重要的角色。然而，受到真空紫外离化激光脉冲贫乏的限制，其离化反应早期动力学过程的诸多细节需要进行更为清晰
In the present work,a stopped-flow apparatus was used to determine the kinetics of the reaction between aqueous solutions of carbon dioxide and N,N-dimethyl
会议
The reaction between H2S and OH to product HS and H2O plays an important role in the elimination of H2S in the atmosphere and in the solution of chemical ai
会议
维生素B2及其衍生物是生物体中重要的光敏剂,可以诱导许多生物分子光氧化1.在体相中,维生素B2(Riboflavin)可以催化氧化不饱和脂肪酸2.本文利用和频振动光谱(SFG)研究了
Insight into the excited-state intramolecular double proton transfer of the 2,5-bis(benzoxazol-2-yl)
The excited state double proton transfer(ESDPT)mechanism of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol,has been theoretically investigated based on the meth
会议
Reaction dynamics of Al+O2→AlO+O studied by a crossed-beam time-sliced velocity map ion imaging appa
The ground state reaction,Al(2P1/2)+O2(X3)→ AlO(X2Σ+)+O(3PJ),was studied at collisional energy 2.4 kcal/mol in our crossed molecular beam and time sliced
会议
Although carbonated beverages are mostly enjoyed at leisure,the many physical and chemical processes in them remain clouded at the molecular level.In this a
会议
An accurate full-dimensional potential energy surface and quasiclassical trajectory study of the H+H
A new global,full-dimensional ground-state potential energy surface(PES)of the H+H2O2 multichannel reaction was constructed using fundamental invariant neur
会议
基于神经网络势能面(PIP-NN PES)和Lennard-Jones势能面，采用经典动力学方法研究两种势能面碰撞传能的情况。其中，总的势能面为C2H2的势能面加上C2H2和Ne相互作用势能面。[