Calculation of the electron structure of zinc phthalocyanine by the method of molecular orbitals

被引：1

作者：

O. N. Bubel'

E. F. Kislyakov

D. I. Sagaidak

G. G. Fedoruk

机构：

[1] A. N. Sevchenko Scientific-Research Institute of Physical Problems,

[2] Belarusian State University,undefined

来源：

Journal of Applied Spectroscopy | 1999年 / 66卷 / 6期

关键词：

zinc phthalocyanine; molecular orbital; quantum chemical calculation; Jahn-Teller effect;

D O I：

10.1007/BF02675193

中图分类号：

学科分类号：

摘要：

The geometry and the electron structure of the ground state of a zinc-phthalocyanine (Zn-Pc) molecule are calculated by the MNDO method. The results of calculation are compared with x-ray structural data and with the data on the UV photoelectron spectroscopy of Zn-Pc in the gaseous, phase. Dipole instability of the ground state of Zn-Pc is predicted.

引用

页码：896 / 900

页数：4

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