水及其分子离子直至H$_2$O$^{3+}$的势能面
Potential-energy surfaces of water and its molecular ions up to H$_2$O$^{3+}$
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中文总结 AI 辅助
本研究计算了水及其分子离子（至H$_2$O$^{3+}$）的势能面，通过基准测试确定了基于CASSCF的准确方法，为未来水与自由电子激光相互作用研究及推广至其他三原子分子奠定基础。
中文摘要 AI 辅助
我们计算了具有外价、内价和核心空穴任意组合的直至H$_2$O$^{3+}$的分子离子的势能面。为获得这些势能面，我们考虑了基于CASSCF方法的几种从头算技术，并参照文献对其进行基准测试。因此，我们确定了能够准确产生作为两个键长及两键长之间夹角函数的势能面的技术。这些势能面将用于未来研究水与自由电子激光脉冲的相互作用。此外，本工作中针对水所采用的技术可用于获得其他三原子分子的势能面。
英文摘要
We compute the potential-energy surfaces for molecular ions up to H$_2$O$^{3+}$ with any combinations of outer-valence, inner-valence and core holes. To obtain the potential-energy surfaces, we consider several ab initio techniques based on the CASSCF method and benchmark them with respect to the literature. We thus identify the techniques which produce accurate potential-energy surfaces as a function of the two bond lengths and the angle between the two bond lengths. These potential-energy surfaces will be used in future studies of the interaction of water with free-electron laser pulses. Furthermore, the techniques employed in this work in the context of water can be used to obtain the potential-energy surfaces of other triatomic molecules.
发表机构
- University College London（伦敦大学学院）
机构由 AI 辅助整理，请以论文原文为准。
