The lower C2v potential energy surfaces of the doublet states of H2O+: A computational study
The lower C2v potential energy surfaces of the doublet states of H2O+: A computational study
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H2O 双重态的较低 C2v 势能面：计算研究
DOI：
10.1063/1.472582
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发表时间：
1996
影响因子：
4.4
通讯作者：
F. Gianturco
中科院分区：
文献类型：
--
作者：
F. Schneider;F. D. Giacomo;F. Gianturco
在本文中，我们扩展了我们以前的研究（F。Schneider，F. Di Giacomo和F. A. Gianturco，J.Chem.Phys.104，5153）通过检查处于其双重态的水分子阳离子的最低十个势能表面，对处于C2v对称性的中性H2O分子的电子态的拓扑结构进行了研究。H2O+的相关电子能量表面显示为2D等高线图，其中可以清楚地看到H2O+的几个低势能表面的可能反应途径，因此可以详细讨论和分析。目前的结果是使用从头算多参考组态相互作用计算在184核安排，如我们以前的文件中所描述的中性水处理。
In this paper we extend our previous study (F. Schneider, F. Di Giacomo, and F. A. Gianturco, J. Chem. Phys. 104, 5153) on the topology of the electronic states of the neutral H2O molecule in C2v symmetry by examining the lowest ten potential energy surfaces of the water molecular cation in its doublet states. The relevant electronic energy surfaces of H2O+ are shown as 2D contour maps where possible reaction pathways for several low‐lying potential energy surfaces of H2O+ are clearly seen and therefore can be discussed and analyzed in some detail. The present results were obtained using ab initio multireference configuration interaction calculations at 184 nuclear arrangements, as described in our previous paper dealing with the neutral H2O.