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The Cu L-edge XPS Spectrum of Copper Phthalocyanine: Quantitative Ab Initio Analysis Including Spin-Orbit Coupling and Lowdin Nonorthogonal Determinant Overlaps
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DOI：10.1021/acs.jpca.5c08494.png)
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Abstract
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We present a detailed ab initio investigation of the Cu L-edge X-ray photoelectron spectroscopy (XPS) spectrum in D 4h copper phthalocyanine (CuPc). Spin-orbit coupling is treated with the Breit-Pauli Hamiltonian, and transition intensities are computed using the Lowdin formalism within the sudden approximation, accounting for nonorthogonality between initial and final-state wave functions. The nonorthogonal Lowdin determinant approach accurately reproduces experimental intensities, while orbital analysis highlights the charge-transfer and orbital-reorganization processes underlying the excitations. These results provide a quantitative and physically transparent interpretation of the Cu L-edge XPS spectrum, clarifying the distinct ligand and metal-centered character of the main and satellite excitations. The main L2,3 peak is dominated by a ligand-centered excitation (Ligand (b1g ) -> a1u ), whereas the shakeup satellite arises primarily from metal-to-ligand excitations (Metal (Cu 3d) -> a1u ).
Keywords:
PHOTOELECTRON-SPECTRA
ELECTRONIC-STRUCTURE
BASIS-SET
SHAKE-UP
SATELLITES
STATE
WAVE
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