Vaz da Cruz Vinícius, Ertan Emelie, Couto Rafael C, Eckert Sebastian, Fondell Mattis, Dantz Marcus, Kennedy Brian, Schmitt Thorsten, Pietzsch Annette, Guimarães Freddy F, Ågren Hans, Gel'mukhanov Faris, Odelius Michael, Föhlisch Alexander, Kimberg Victor
Theoretical Chemistry and Biology, Royal Institute of Technology, 10691 Stockholm, Sweden.
Phys Chem Chem Phys. 2017 Aug 2;19(30):19573-19589. doi: 10.1039/c7cp01215b.
In this combined theoretical and experimental study we report a full analysis of the resonant inelastic X-ray scattering (RIXS) spectra of HO, DO and HDO. We demonstrate that electronically-elastic RIXS has an inherent capability to map the potential energy surface and to perform vibrational analysis of the electronic ground state in multimode systems. We show that the control and selection of vibrational excitation can be performed by tuning the X-ray frequency across core-excited molecular bands and that this is clearly reflected in the RIXS spectra. Using high level ab initio electronic structure and quantum nuclear wave packet calculations together with high resolution RIXS measurements, we discuss in detail the mode coupling, mode localization and anharmonicity in the studied systems.
在这项理论与实验相结合的研究中，我们报告了对HO、DO和HDO的共振非弹性X射线散射（RIXS）光谱的全面分析。我们证明，电子弹性RIXS具有绘制势能面以及对多模系统中电子基态进行振动分析的内在能力。我们表明，可以通过在核心激发分子带中调节X射线频率来实现振动激发的控制和选择，这在RIXS光谱中得到了清晰体现。结合高水平的从头算电子结构和量子核波包计算以及高分辨率RIXS测量，我们详细讨论了所研究系统中的模式耦合、模式局域化和非谐性。
