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Equilibrium geometry and longitudinal electric polarizability of allene, diallene, and iriallene: An ab initio study
Author(s) -
Delhalle J.,
Bodart V. P.,
Dory M.,
André J. M.,
Zyss J.
Publication year - 2009
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.560280830
Subject(s) - polarizability , allene , conjugated system , ab initio , chemistry , basis set , molecular physics , atomic physics , ab initio quantum chemistry methods , computational chemistry , geometry , physics , density functional theory , molecule , catalysis , organic chemistry , mathematics , polymer
Equilibrium geometry and longitudinal electric polarizability of propadiene, 1,2,4,5,‐hexatetraene and 1,2.4,5,7,8‐nonahexaene are calculated with the STO‐3G minimal basis set. Predicted polarizability for these systems is comparable in strength with what is observed in classical conjugated chains containing the same number of carbon atoms.