双原子-双原子非弹性散射中改良的CS 近似

来源 :第十五届全国化学动力学会议 | 被引量 : 0次 | 上传用户：wjw842008

【摘要】

：

由于大量的矩阵变换、操作，使用非含时全维量子力学方法求解四原子反应体系动力学方程十分困难。采用CS近似[1-2]方法使矩阵解耦分块，可以大大减少计算量。但在某些体系下，这样做会引入不可忽略的误差[3]。我们在CS近似的基础之上，提出了一种包含邻近K耦合的CS近似用于求解双原子-双原子体系非含时耦合方程组。

【作者】

：

杨东铮张东辉谢代前

【机构】

：

南京大学化学化工学院,理论与计算化学研究所,介观化学教育部重点实验室,南京,江苏 210093,中国

【出处】

：

第十五届全国化学动力学会议

【发表日期】

：

2017年10期

【关键词】

：

非含时方法耦合方程组 CS近似科里奥利耦合

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双原子-双原子非弹性散射中改良的CS 近似

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