Time-dependent DFT calculations of core electron shake-up states of metal-(free)-phthalocyanines

被引：9

作者：

Brena, B. ^{[1
]}

Luo, Y. ^{[1
]}

机构：

[1] Royal Inst Technol, AlbaNova Univ Ctr, Lab Theoret Chem, S-10691 Stockholm, Sweden

来源：

RADIATION PHYSICS AND CHEMISTRY | 2006年 / 75卷 / 11期

关键词：

shake-up; phthalocyanine; time-dependent DFT;

D O I：

10.1016/j.radphyschem.2005.07.017

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have introduced a new approach for the calculation of the shake-up structures of molecular photoelectron spectra, based on the combination of time-dependent density functional theory (TD-DFT) and equivalent core hole (or Z + 1) approximation. The method, suitable for large molecules, has been applied to compute the complex shake-up states associated with the carbon Is X-ray photoelectron spectroscopy (XPS) of metal-free and nickel phthalocyanines (H2Pc and NiPc, respectively). A similar satellite profile emerges for both molecules. (c) 2006 Elsevier Ltd. All rights reserved.

引用

页码：1578 / 1581

页数：4

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