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Transferability of atomic descriptions in molecules
Author(s) -
Rico J. F́ernandez,
AlvarezCollado J. R.,
Paniagua M.,
Ĺopez R.
Publication year - 1986
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.560300510
Subject(s) - transferability , nitrile , dipole , molecule , chemistry , computational chemistry , atomic charge , basis (linear algebra) , aldehyde , chemical physics , amine gas treating , computer science , organic chemistry , mathematics , geometry , logit , machine learning , catalysis
In a previous paper we proposed a new electrostatic description of the molecular electronic density in terms of charges, dipoles, quadrupoles, octupoles, etc. In this paper we apply this analysis to some first members of alkanic, ethylenic, acetylenic, alcoholic, aldehyde, amine, and nitrile series. Results show the clear transferability of the atomic descriptions for chemically similar atoms as well as the remarkable sensitivity of the electronic density versus changes in the basis sets, pointed out in our previous work. We discuss the calculation of molecular potentials from these atomic descriptions (and present an example) and some practical applications.