APPLICATION OF THE SIMILARITY MEASURE - ESTIMATION OF THE DEGREE OF FRAGMENTATION OF A MOLECULE IN GROUND AND EXCITED-STATES

被引：19

作者：

FRATEV, F ^{[1
]}

MONEV, V ^{[1
]}

MEHLHORN, A ^{[1
]}

POLANSKY, OE ^{[1
]}

机构：

[1] MAX PLANCK INST COAL RES,INST STRAHLENCHEM,D-4330 MULHEIM,FED REP GER

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1979年 / 56卷 / 02期

关键词：

D O I：

10.1016/0022-2860(79)80162-3

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 degree of fragmentation (based on the similarity measure [1] calculated using the SCF—SCI—PPP method) of 16 selected alternant, non-alternant and heteroatomic conjugated molecules is reported. The relative degree of fragmentation is scaled by means of the ground-state properties of the compounds considered, and tested using two well-investigated examples. Some properties of the low-lying excited states of these compounds are discussed in terms of their degree of fragmentation. © 1979, All rights reserved.

引用

页码：255 / 266

页数：12

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