AN EXTENDED SCHEME FOR CALCULATION OF ATOMIC CHARGES BY THE MODIFIED SANDERSON METHOD AND APPLICATION TO SOME POLYCYCLIC ORGANIC-MOLECULES

It has been demonstrated that the modified Sanderson formalism (MS) fo r calculation of atomic charge yields good correlation with Cls core l evel shifts in organic molecules with carbon in the sp(3) hybridized s tate (Sastry, J. Electron. Spectrosc, 85 (1997) 167) as well as in mon ocyclic 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 appli cation to polycyclic molecules for the first time. A linear relationsh ip is established between partial charges on carbon and C 1s core leve l shifts in some polycyclic organic molecules. (C) 1998 Elsevier Scien ce B.V. All rights reserved.