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A quantitative approach to structural similarity from molecular topology of reaction paths
Author(s) -
Arteca Gustavo A.,
Mezey Paul G.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560382405
Subject(s) - path (computing) , similarity (geometry) , triatomic molecule , position (finance) , range (aeronautics) , topology (electrical circuits) , statistical physics , computational chemistry , biological system , chemistry , physics , mathematics , computer science , materials science , molecule , quantum mechanics , artificial intelligence , combinatorics , economics , image (mathematics) , biology , programming language , finance , composite material
A general discussion is provided on the changes in shape of a continuum of molecular surfaces along a reaction path. The path is partitioned in terms of the shape characteristics of the nuclear configurations. The most important feature of this partitioning is the eventual occurrence of a region where more than one shape can be associated with the molecular surface continuum. This region is a formal boundary range between different molecular shapes. Position and width of this range, as well as other related parameters, are introduced as measures of structural similarity along a reaction path. Examples of simple triatomic reactions are considered in order to show the relation between these similarity descriptors and the change of energy content along the path.