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Using group (or Loge) functions to explore the transferability of chemical bonds
Author(s) -
Sanchez M.,
Daudel R.,
Dacre P. D.,
McWeeny R.,
Kwun S.,
Valdemoro C.
Publication year - 1977
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.560110305
Subject(s) - transferability , gaussian , group (periodic table) , chemistry , set (abstract data type) , molecule , simple (philosophy) , function (biology) , computational chemistry , chemical physics , crystallography , mathematics , computer science , organic chemistry , statistics , biology , epistemology , evolutionary biology , philosophy , logit , programming language
The transferability of bonds in a set of small molecules has been explored. The molecular wave‐functions have been calculated from the group (or loge) function method, via a construction based on Gaussian functions. The transferability is very good and the effect of lone pairs on adjacent bonds has been analysed. Furthermore, a very simple procedure has been proposed to estimate the frontiers of the bonds.