Final-State Projection Method in Charge-Transfer Multiplet Calculations: An Analysis of Ti L-Edge Absorption Spectra

详细信息    查看全文

• 作者：Thomas Kroll ; Edward I. Solomon ; Frank M. F. de Groot
• 刊名：Journal of Physical Chemistry B
• 出版年：2015
• 出版时间：October 29, 2015
• 年：2015
• 卷：119
• 期：43
• 页码：13852-13858
• 全文大小：489K
• ISSN：1520-5207

文摘

A projection method to determine the final-state configuration character of all peaks in a charge transfer multiplet calculation of a 2p X-ray absorption spectrum is presented using a d⁰ system as an example. The projection method is used to identify the most important influences on spectral shape and to map out the configuration weights. The spectral shape of a 2p X-ray absorption or L_2,3-edge spectrum is largely determined by the ratio of the 2p core-hole interactions relative to the 2p3d atomic multiplet interaction. This leads to a nontrivial spectral assignment, which makes a detailed theoretical description of experimental spectra valuable for the analysis of bonding.