ISSN:
0018-019X
Keywords:
Chemistry
;
Organic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 3Π 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 3Π state is -78.677 a.u. The dipole moments are 1.430 D (B-N+) for the 3Π state and 2.33 D (N-B+) for the lowest 1∑+ state.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/hlca.19640470141
