An extended scheme for calculation of atomic charges by the modified Sanderson method and application to some polycyclic organic molecules

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Abstract It has been demonstrated that the modified Sanderson formalism (MS) for calculation of atomic charge yields good correlation with C 1s core level shifts in organic molecules with carbon in the sp 3 hybridized state (Sastry, J. Electron. Spectrosc., 85 (1997) 167) as well as in monocyclic aromatic molecules (Patil et al., J. Electron Spectrosc., 85 (1997) 249). In this communication, a reinterpretation of the MS method is presented which leads to an extension of the scheme enabling application to polycyclic molecules for the first time. A linear relationship is established between partial charges on carbon and C 1s core level shifts in some polycyclic organic molecules.