Tomographic reconstruction of molecular orbitals with twofold mirror antisymmetry: Overcoming the nodal plane problem
Tomographic reconstruction of molecular orbitals with twofold mirror antisymmetry: Overcoming the nodal plane problem
复制标题
双镜反对称分子轨道的断层扫描重建：克服节点平面问题
DOI：
10.1103/physreva.87.045402
复制
发表时间：
2013-04
影响因子：
2.9
通讯作者：
Lu Peixiang
中科院分区：
文献类型：
--
作者：
Zhu Xiaosong;Qin Meiyan;Li Yang;Zhang Qingbin;Xu Zhizhan;Lu Peixiang
本文提出了一种基于高次谐波产生的层析重建长度形式的二重镜像反对称分子轨道的方法，以克服节面问题。结果表明，在旋转实验室坐标系中，利用平行于电子碰撞方向的偶极矩分量进行重建，避免了节面问题，成功地重建the.target轨道。此外，还发现该方法完全避免了传统方法在速度形式的计算结果中出现的附加人工波瓣，从而提供了更可靠的目标轨道再现。
We propose a method to overcome the nodal plane problem for the tomographic reconstruction of molecular.orbitals with twofold mirror antisymmetry in the length form based on high-order-harmonic generation. It is.shown that, by carrying out the reconstruction procedure in the rotating laboratory frame using the component.of the dipole moment parallel to the electron recollision direction, the nodal plane problem is avoided and the.target orbital is successfully reconstructed. Moreover, it is found that the proposed method can completely avoid.the additional artificial lobes found in the results from the traditional method in the velocity form and therefore.provides a more reliable reproduction of the target orbital.
DOI：
--
发表时间：
2007
期刊：
--
影响因子：
--
作者：
M. Frisch;G. Trucks;H. Schlegel;G. Scuseria;M. Robb;J. Cheeseman;V. G. Zakrzewski;J. Montgomery
通讯作者：
M. Frisch;G. Trucks;H. Schlegel;G. Scuseria;M. Robb;J. Cheeseman;V. G. Zakrzewski;J. Montgomery