ELECTRONIC-SPECTRUM OF PORPHYRINS - CS-INDO-CI STUDY

被引：19

作者：

BARALDI, I

CARNEVALI, A

PONTERINI, G

VANOSSI, D

机构：

[1] Dipartimento di Chimica, Università di Modena, 41100 Modena

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 333卷 / 1-2期

关键词：

D O I：

10.1016/0166-1280(94)03926-C

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic spectra of porphin, chlorin and their magnesium derivatives have been studied quantum-mechanically with the CS INDO CI method. Both the S-0-S-n, and T-1-T-n, one-photon absorption spectra have been analyzed together with the correlation effects. The main result regards the T-T spectrum of porphin. To obtain a correct description of the complete spectrum it is necessary to take account of the correlation effects. Gouterman's model of four orbitals is too simple to describe the region of the Soret band.

引用

页码：121 / 133

页数：13

共 67 条

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