The Cu L-edge XPS Spectrum of Copper Phthalocyanine: Quantitative Ab Initio Analysis Including Spin–Orbit Coupling and Löwdin Nonorthogonal Determinant Overlaps

Key Points

• To quantitatively analyze the XPS spectrum of Copper Phthalocyanine including the effects of spin–orbit coupling.
• Utilized ab initio analysis for quantitative study
• Incorporated spin–orbit coupling in calculations
• Examined Löwdin nonorthogonal determinant overlaps
• Revealed significant contributions of spin–orbit coupling in the spectrum
• Identified key features in the XPS spectrum of Copper Phthalocyanine