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Heats of atomization of some conjugated molecules containing nitrogen or oxygen by a novel semiempirical method
Author(s) -
Živković Tomislav P.
Publication year - 1983
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.560230237
Subject(s) - conjugated system , chemistry , molecule , atomic orbital , nitrogen , computational chemistry , standard enthalpy of formation , matrix (chemical analysis) , oxygen atom , ground state , oxygen , range (aeronautics) , atomic physics , materials science , organic chemistry , polymer , quantum mechanics , physics , chromatography , composite material , electron
Heats of atomization for a range of conjugated molecules containing nitrogen or oxygen are calculated by a semiempirical method that combines some features of both the MO and VB theories. The π ground state of each conjugated molecule is represented as a linear combination of Kekulé structures. Unlike in the VB theory, each Kekulé structure is a determinant containing bond orbitals. Here experimental heats of atomization are reproduced approximately as well as by the more sophisticated SCF – MO approach. The use of this method is, however, much simpler since it amounts to a single diagonalization of a matrix of the order equal to the number of Kekulé structures only.