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Citation: ng Baoan. CNDO RESERCH ON THE XPS OF PHTHALOCYANINE[J]. Acta Physico-Chimica Sinica, ;1987, 3(01): 79-84. doi: 10.3866/PKU.WHXB19870114 shu

CNDO RESERCH ON THE XPS OF PHTHALOCYANINE

ng Baoan

1.
Yan Tai Teacher College

Received Date: 20 September 1985
Available Online: 15 February 1987

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.
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