Theoretical Calculation of the Low-Lying Electronic States of the Molecule BN


The potential energy curves have been investigated for the 42 singlet, triplet, and quintet lowest electronic states in the 2s+1􁔺(+) representation below 95000 cm-1 of the molecule BN via CASSCF and MRCI (singly and doubly excitation with Davidson correction) calculations. Eighteen electronic states have been investigated in the present work for the first time. The harmonic frequency 􀮩e, the internuclear distance Re, the rotational constants Be, the electronic energy with respect to the ground state Te, and the static dipole moment have been calculated. A very good agreement has been noticed by comparing the present results with those reported in the literature, theoretically as well as experimentally.


El Korek M.A.


Mahmoud S., Bechelany M., Miele P.

Journal/Conference Information

Journal of Quantitative Spectroscopy and Radiative Transfer (JQSRT),