Accurate core-electron binding energy shifts from density functional theory

作者：Takahata Yuji^*; Marques Alberto Dos Santos

来源：Journal of Electron Spectroscopy and Related Phenomena, 2010, 178: 80-87.

DOI：10.1016/j.elspec.2009.03.018

• Density functional methods
• CEBE
• H-bond
• DNA-bases
• Hammett sigma constant
• QSAR
• Solid state effect

Current review covers description of density functional methods of calculation of accurate core-electron binding energy (CEBE) of second and third row atoms; applications of calculated CEBEs and CEBE shifts (Delta CEBEs) in elucidation of topics such as: hydrogen-bonding, peptide bond, polymers, DNA bases, Hammett substituent (sigma) constants, inductive and resonance effects, quantitative structure activity relationship (QSAR), and solid state effect (WD). This review limits itself to works of mainly Chong and his coworkers for the period post-2002. It is not a fully comprehensive account of the current state of the art.

• 出版日期2010-5