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Extended Hückel Orbital Forces and the Jahn‐Teller Distortions in Molecules
Author(s) -
Letelier Jorge Ricardo,
ToroLabbé Alejandro,
Chiu YingNan
Publication year - 1999
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199900049
Subject(s) - chemistry , planar , symmetry (geometry) , formalism (music) , force constant , jahn–teller effect , molecular orbital , extended hückel method , molecular physics , molecule , classical mechanics , atomic physics , quantum mechanics , geometry , physics , art , musical , ion , mathematics , computer graphics (images) , organic chemistry , computer science , visual arts
Abstract Linear orbital vibronic constants are calculated within the Extended Hückel formalism and used to evaluate the forces acting on the atoms along the symmetry coordinates, in a planar arrangement of four identical atoms. It is shown, from the magnitude and direction of the forces, that the high‐symmetry square planar arrangement is unstable and distorts to lower symmetry.