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Self‐Consistent methods in Hückel and extended Hückel theories
Author(s) -
Mukhopadhyay A. K.,
Mukherjee N. G.
Publication year - 1981
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.560190405
Subject(s) - hückel method , descent (aeronautics) , statistical physics , mathematics , physics , theoretical physics , quantum mechanics , molecular orbital , molecule , meteorology
A self‐consistent procedure for the Hückel theory, first indicated by Harris [J. Chem. Phys. 48 , 4027 (1968)] has been fully developed. To avoid time consuming repeated orthogonal‐nonorthogonal transformations and diagonalization of large matrices, a steepest descent technique has been suggested.
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