State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
Phys Chem Chem Phys. 2010 Oct 21;12(39):12711-8. doi: 10.1039/c0cp00850h. Epub 2010 Aug 25.
We present exact quantum differential cross sections and exact and estimated integral cross sections and branching ratios for the title reaction. We employ a time-dependent wavepacket method as implemented in the DIFFREALWAVE code including all Coriolis couplings and also an adapted DIFFREALWAVE code where the helicity quantum number and with this the Coriolis couplings have been truncated. Our exact differential cross sections at 0.453 eV total energy, one of the experimental energies, show good agreement with the experimental results for one of the product channels. While the truncated calculation present a significant reduction in the computational effort needed they overestimate the exact integral cross sections.
我们给出了标题反应的精确量子微分截面以及精确和估计的积分截面和分支比。我们采用了时间相关波包方法,该方法在包括所有科里奥利耦合的 DIFFREALWAVE 代码中实现,同时还采用了经过修改的 DIFFREALWAVE 代码,其中已经截断了螺旋量子数和由此产生的科里奥利耦合。在总能量为 0.453 eV 的实验能量之一处,我们的精确微分截面与一个产物通道的实验结果非常吻合。虽然截断计算大大减少了所需的计算工作量,但它们高估了精确的积分截面。