采用close coupling (CC)方法,在3A″势能面上[Guadagnini R,Schatz G C,Walch S *** potential energy surface for the lowest 1A′,3A″,and 1A″ states of HNO [J].***.,1995,10: 774],我们利用量子含时波包方法对N + OH的同位素反...
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采用close coupling (CC)方法,在3A″势能面上[Guadagnini R,Schatz G C,Walch S *** potential energy surface for the lowest 1A′,3A″,and 1A″ states of HNO [J].***.,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.
对于O+NH反应,在~3A″和~1A″势能面(Guadagnini R,Schatz G C,Walch S *** potential energysurface for the lowest^1 A′,~3A″,and^1A″states of HNO[J].***.,1995,10:774)上,我们运用coupled state or centrifugal sudden(CS)近似...
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对于O+NH反应,在~3A″和~1A″势能面(Guadagnini R,Schatz G C,Walch S *** potential energysurface for the lowest^1 A′,~3A″,and^1A″states of HNO[J].***.,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.
A global three dimensional potential energy surface for the F＋H2→HF＋H reaction has been developed by spline interpolation of about 15,000 symmetry-unique ab initio points, obtained from the multi-reference configur...
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A global three dimensional potential energy surface for the F＋H2→HF＋H reaction has been developed by spline interpolation of about 15,000 symmetry-unique ab initio points, obtained from the multi-reference configuration interaction level with Davidson correction using the aug-cc-pV5Z basis set. In the entrance channel the spin-orbit coupling energy is also included.
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