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Etude par la méthode du champ autocohérent (self‐consistent) de la molécule BN
Author(s) -
Masse J. L.,
Bärlocher M.
Publication year - 1964
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.19640470141
Subject(s) - chemistry , atomic orbital , dipole , basis set , atomic physics , state (computer science) , molecular orbital , molecule , physics , quantum mechanics , mathematics , electron , organic chemistry , algorithm
The self‐consistent wave‐functions of BN, as those of BeO, could not possibly be computed with the usual SCF‐ROOTHAAN'S iterative procedure, because the calculations failed to converge in this case. Therefore we have applied to the BN molecule a SCF procedure devised by one of us (J. L. M.), which exhibits a quadratic convergence. The calculations were performed on BULL‐GAMMA‐60 and show a very good convergence. In this work we have restrained the basis SLATER‐type orbitals to the simple «minimal set » with usual exponents. The SCF molecular orbitals have been calculated in order to minimize the energy of the lowest 1 ∑ + state. This energy is found to be −78.679 a.u. With the same SCF‐orbitals the lowest 3 Π state energy is found to be −78.717 a.u. that is lower than that of the 1 ∑ + state, in agreement with the spectroscopic data (B. A. THRUSH).The energy of the lowest 3 Π state is −78.677 a.u. The dipole moments are 1.430 D (B − N + ) for the 3 Π state and 2.33 D (N − B + ) for the lowest 1 ∑ + state.