H2O photodissociation in the first absorption band: entangled trajectory molecular dynamics method.
H2O photodissociation in the first absorption band: entangled trajectory molecular dynamics method.
复制标题
DOI：
10.1063/1.4774023
复制
发表时间：
2013-01
期刊：
影响因子：
--
通讯作者：
Feng Xu;Lifei Wang;C. Martens;Yujun Zheng
中科院分区：
文献类型：
--
作者：
Feng Xu;Lifei Wang;C. Martens;Yujun Zheng
用纠缠轨道分子动力学方法研究了H（2）O在第一吸收带的光解。我们将纠缠轨迹的结果与精确的量子力学计算进行了比较，与精确结果的总体一致是合理的。为了帮助理解，我们展示了我们的纠缠轨道的光解过程和纠缠轨道在系统中的影响。
We investigate H(2)O photodissociation in its first absorption band using entangled trajectory molecular dynamics method. We compare our results of entangled trajectories with exact quantum mechanical calculations, the overall agreement with the exact results is reasonable. To help understanding we show the photodissociation process with our entangled trajectories and the effect of the entangled trajectories in the system.