物理化学学报 >> 1987, Vol. 3 >> Issue (01): 79-84.doi: 10.3866/PKU.WHXB19870114

研究简报 上一篇    下一篇

酞菁分子XPS的CNDO研究

宫宝安   

  1. 烟台师范学院
  • 收稿日期:1985-09-20 修回日期:1986-04-15 发布日期:1987-02-15

CNDO RESERCH ON THE XPS OF PHTHALOCYANINE

Gong Baoan   

  1. Yan Tai Teacher College
  • Received:1985-09-20 Revised:1986-04-15 Published:1987-02-15

Abstract: 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.