Acta Phys. -Chim. Sin. ›› 1987, Vol. 3 ›› Issue (01): 79-84.doi: 10.3866/PKU.WHXB19870114
• Note •
The electronic structures of phthalocyanine molecule (H_2Pc) and phthalocyanine fragment in which four benzene ring are excised (H_2Pc′)are computed by CNDO/2 method. Comparison of the electronic density distribution of two systems shows that disagreement between the theoretic results and the XPS of H_2Pc is mainly ascribed to solid effect. Some disputes on the computation of the elctronic structure of H_2Pc are discussed.
Gong Baoan. CNDO RESERCH ON THE XPS OF PHTHALOCYANINE[J]. Acta Phys. -Chim. Sin. 1987, 3(01), 79-84. doi: 10.3866/PKU.WHXB19870114
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