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Analysis of reduced density matrices in the co‐ordinate representation. III. Electron density and correlation in the ground states of H 2 and the H 6 ring system within some approximations of the simple LCAO type
Author(s) -
Sperber Gunnar
Publication year - 1972
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.560060507
Subject(s) - electron density , electron , ring (chemistry) , wave function , electronic correlation , representation (politics) , physics , atomic physics , chemistry , molecular physics , computational chemistry , quantum mechanics , organic chemistry , politics , political science , law
The electron density and spatial correlation as given by the MO , VB and AMO methods for H 2 and H 6 are studied by means of diagrams. For comparison, diagrams representing accurate wave functions for H 2 are also given. The study of model functions representing localized bonds leads to results concerning the nature of localized electron pairs in agreement with those of Lennard‐Jones.