高斯加权轨迹法。五、关于多原子过程的1GB程序
The method of Gaussian weighted trajectories. V. On the 1GB procedure for polyatomic processes
摘要：
近几年来，许多化学反应都采用准经典轨线方法（QCT）和高斯面元（GB）方法进行了研究。后者包括在“量化”的最后振动行动玻尔精神，把重点放在轨迹达到产品的振动行动接近整数值。这种方法的一个主要缺点是，如果N是产品振动模式的数量，则收敛计算所需的轨迹数量比标准QCT方法大约10^N。因此，将其应用于多原子过程是有问题的。然而，在最近的一篇论文中，Czako和Bowman建议用总振动能代替振动作用量[G. Czako和J. M. Bowman，J. Chem. Phys.，131，244302（2009）]，这里称为1GB的过程。然后，计算仅比标准QCT方法耗时约10倍，从而允许相当大的数值节省。本文提出了支持1GB方法的一些理论论据，并在模型实验和原型四原子反应OH+D_2 -> HOD+D上检验了其有效性。
英文摘要：
In recent years, many chemical reactions have been studied by means of the quasi-classical trajectory (QCT) method within the Gaussian binning (GB) procedure. The latter consists in "quantizing" the final vibrational actions in Bohr spirit by putting strong emphasis on the trajectories reaching the products with vibrational actions close to integer values. A major drawback of this procedure is that if N is the number of product vibrational modes, the amount of trajectories necessary to converge the calculations is ~ 10^N larger than with the standard QCT method. Applying it to polyatomic processes is thus problematic. In a recent paper, however, Czako and Bowman propose to quantize the total vibrational energy instead of the vibrational actions [G. Czako and J. M. Bowman, J. Chem. Phys., 131, 244302 (2009)], a procedure called 1GB here. The calculations are then only ~ 10 times more time-consuming than with the standard QCT method, allowing thereby for considerable numerical saving. In this paper, we propose some theoretical arguments supporting the 1GB procedure and check its validity on model test cases as well as the prototype four-atom reaction OH+D_2 -> HOD+D.
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