对于O+NH反应,在~3A″和~1A″势能面(Guadagnini R,Schatz G C,Walch S P.Global potential energysurface for the lowest^1 A′,~3A″,and^1A″states of HNO[J].J.Chem.Phys.,1995,10:774)上,我们运用coupled state or centrifugal s...对于O+NH反应,在~3A″和~1A″势能面(Guadagnini R,Schatz G C,Walch S P.Global potential energysurface for the lowest^1 A′,~3A″,and^1A″states of HNO[J].J.Chem.Phys.,1995,10:774)上,我们运用coupled state or centrifugal sudden(CS)近似和close coupling or Coriolis coupled(CC)方法进行了量子动力学计算.通过比较两种方法得到的总的反应几率,我们发现对于两个势能面上的标题反应,CS近似是失效的.我们还讨论了用CS和CC方法得到的速率常数,并进行了结果比较.展开更多
采用close coupling (CC)方法,在3A″势能面上[Guadagnini R,Schatz G C,Walch S P.Global potential energy surface for the lowest 1A′,3A″,and 1A″ states of HNO [J].J.Chem.Phys.,1995,10: 774],我们利用量子含时波包方法对N +...采用close coupling (CC)方法,在3A″势能面上[Guadagnini R,Schatz G C,Walch S P.Global potential energy surface for the lowest 1A′,3A″,and 1A″ states of HNO [J].J.Chem.Phys.,1995,10: 774],我们利用量子含时波包方法对N + OH的同位素反应-N+OD进行了研究.在0.0～0.8 eV的平动能范围内,选态的反应几率受共振结构支配.利用J-shifting方法计算,我们得到了基态的速率常数,并对分子间的同位素效应进行了研究.展开更多
In a beam-beam scattering experAnent the excitation fUnctions of the reactions of alkallne earth metals with some polyatoAnc halldes (M+RX- MX+R) have been studied with Laser Induced Fluorescence (LIF) teclmique. At t...In a beam-beam scattering experAnent the excitation fUnctions of the reactions of alkallne earth metals with some polyatoAnc halldes (M+RX- MX+R) have been studied with Laser Induced Fluorescence (LIF) teclmique. At the variation range of the collision energies, the excitation functions can be taken asaR(ET) De In(1 + QMAX/ET)"where ET and QMAX are the coilision energy and the reaction exoergic energy, respectively,and n is a parameter which is correlative to the Illnner of the active vibrational modes in radical R during the reaction processes. Tab1e 2 gives the paramters of the excitation fUllctions for these reactions.展开更多
文摘对于O+NH反应,在~3A″和~1A″势能面(Guadagnini R,Schatz G C,Walch S P.Global potential energysurface for the lowest^1 A′,~3A″,and^1A″states of HNO[J].J.Chem.Phys.,1995,10:774)上,我们运用coupled state or centrifugal sudden(CS)近似和close coupling or Coriolis coupled(CC)方法进行了量子动力学计算.通过比较两种方法得到的总的反应几率,我们发现对于两个势能面上的标题反应,CS近似是失效的.我们还讨论了用CS和CC方法得到的速率常数,并进行了结果比较.
文摘采用close coupling (CC)方法,在3A″势能面上[Guadagnini R,Schatz G C,Walch S P.Global potential energy surface for the lowest 1A′,3A″,and 1A″ states of HNO [J].J.Chem.Phys.,1995,10: 774],我们利用量子含时波包方法对N + OH的同位素反应-N+OD进行了研究.在0.0～0.8 eV的平动能范围内,选态的反应几率受共振结构支配.利用J-shifting方法计算,我们得到了基态的速率常数,并对分子间的同位素效应进行了研究.
基金supported by the National Natural Science Foundation of China(21073187,21273212,21173205)National Key Basic Research Program of China(973)(2010CB923302)+1 种基金100 Talents Program of Chinese Academy of SciencesKnowledge Innovation Program of Chinese Academy of Sciences,and USTC-NSRL Joint Funds,China(KY2340000021)~~
文摘In a beam-beam scattering experAnent the excitation fUnctions of the reactions of alkallne earth metals with some polyatoAnc halldes (M+RX- MX+R) have been studied with Laser Induced Fluorescence (LIF) teclmique. At the variation range of the collision energies, the excitation functions can be taken asaR(ET) De In(1 + QMAX/ET)"where ET and QMAX are the coilision energy and the reaction exoergic energy, respectively,and n is a parameter which is correlative to the Illnner of the active vibrational modes in radical R during the reaction processes. Tab1e 2 gives the paramters of the excitation fUllctions for these reactions.
