APPLICATION OF DISTANCE AND SIMILARITY MEASURES - COMPARISON OF MOLECULAR ELECTRONIC-STRUCTURES IN ARBITRARY ELECTRONIC STATES

被引：36

作者：

FRATEV, F ^{[1
]}

POLANSKY, OE ^{[1
]}

MEHLHORN, A ^{[1
]}

MONEV, V ^{[1
]}

机构：

[1] MAX PLANCK INST COAL RES, INST STRAHLENCHEM, D-4330 MULHEIM, GERMANY

来源：

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

关键词：

D O I：

10.1016/0022-2860(79)80161-1

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 mathematical concepts of distance and similarity measures are introduced into quantum chemistry to aid in the comparison of molecular electronic structures in arbitrary electronic states. Some partial measures are defined to help in estimating the similarity between molecular subunits. The distance measure is constructed using the elements of the chargebond-order matrix. Some fields of possible applications are mentioned and a new index of analogy is defined. This approach is applicable, in principle, to any LCAO method. © 1979.

引用

页码：245 / 253

页数：9

共 17 条

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