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Theoretical basis and design of the PPP model Hamiltonian
Author(s) -
Jug Karl
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.560370411
Subject(s) - linear combination of atomic orbitals , hamiltonian (control theory) , parametrization (atmospheric modeling) , atomic orbital , basis (linear algebra) , computational chemistry , chemistry , electron , physics , quantum mechanics , mathematics , geometry , mathematical optimization , radiative transfer
The LCAO method is used for a discussion of the π electron approximation. The Hückel method is presented and rephrased on the basis of Löwdin orthogonalized orbitals. The background of the Pariser‐Parr‐Pople model Hamiltonian is illuminated and the method is derived from first principles. The parametrization is discussed and the scope reviewed.