X-ray Absorption Spectroscopy of VOCl_3, CrO_2Cl_2, and MnO_3Cl: An Experimental andTheoretical Study

G. Fronzoni; M. Stener; P. Decleva; M. de Simone; M. Coreno; P. Franceschi; C. Furlani; K. C. Prince

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X-ray Absorption Spectroscopy of VOCl_3, CrO_2Cl_2, and MnO_3Cl: An Experimental andTheoretical Study

机译：VOCl_3，CrO_2Cl_2和MnO_3Cl的X射线吸收光谱：实验和理论研究

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X-ray absorption spectra of gas-phase VOCl_3and CrO_2Cl_2have been measured in the metal L_(2,3)-edge and CK-edge regions. The assignment of the spectral features is based on the relativistic two-component ZORATDDFT approach. The calculations provide results in excellent agreement with the experimental spectra andprove the importance of including both configuration mixing and spin—orbit coupling in the theoreticadescription to obtain a reliable simulation of the transition metal L_(2,3)-edge. The calculations are extendedalso to the MnO_3Cl molecule to discuss the spectral variations along series of oxychlorides both inthe metal L_(2,3

机译：在金属L_（2,3）-边缘和CK-边缘区域测量了气相VOCl_3和CrO_2Cl_2的X射线吸收光谱。光谱特征的分配基于相对论的两分量ZORATDDFT方法。计算结果与实验光谱非常吻合，并证明了在理论描述中同时包括构型混合和自旋-轨道耦合以获得过渡金属L_（2,3）-边缘可靠模拟的重要性。该计算还扩展到MnO_3Cl分子，以讨论沿着金属L_（2,3

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第12期|共12页
作者
G. Fronzoni; M. Stener; P. Decleva; M. de Simone; M. Coreno; P. Franceschi; C. Furlani; K. C. Prince;
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正文语种 eng
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X-ray; Spectroscopy; Experimental;

机译：X射线;光谱学;实验;

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1. X-ray Absorption Spectroscopy of VOCl_3, CrO_2Cl_2, and MnO_3Cl: An Experimental andTheoretical Study [J] . G. Fronzoni, M. Stener, P. Decleva, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第12期

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X-ray Absorption Spectroscopy of VOCl_3, CrO_2Cl_2, and MnO_3Cl: An Experimental andTheoretical Study

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