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Une fonction d'onde autocohérente (self‐consistent) sans restriction de symétrie pour 1′état X 3 Π de la molécule BN
Author(s) -
Masse J. L.,
Massebärlocher M.
Publication year - 1967
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19670500842
Subject(s) - chemistry , atomic orbital , wave function , symmetry (geometry) , molecular orbital , crystallography , physics , atomic physics , molecule , quantum mechanics , geometry , mathematics , organic chemistry , electron
We give the self‐consistent wave functions for the BN molecule in the …(5 σ) (1 π + ) 2 (1 π − ), X 3 Π state. These wave functions are obtained as linear combinations of S LATER orbitals of the atoms. In this openshell case the π + and π − orbitals belonging to the same symmetry species but to different subspecies are allowed to vary independently. Their coefficients are found rather different from one another; this seems to mean that the effect of the usual symmetry restriction could be relatively important in such cases.