Potential energy and transition dipole moment functions of †

Abstract

The potential energy curves of in its and states are constructed by morphing the appropriate icMRCI ab initio curves within the framework of the Reduced Potential Curve (RPC) approach of Jen[cbreve] and Plíva. The actual morphing is performed by fitting the RPC parameters to available experimental data. The resulting potential energy curves are in close harmony with these data thus allowing for evaluation of highly accurate wavefunctions of the observed rovibronic molecular states and for reliable interpolation of the so-far unobserved states. Using these wavefunctions and theoretically evaluated electronic transition moment functions, the dipole moment matrix elements are calculated for the allowed transitions among the studied vibronic states. The potential energy curve is also used for predicting rotational energies of . The calculated data are believed to be useful in searching for spectral evidence of both in the laboratory and interstellar medium. Several rotational lines of the v = 0 − 1 vibronic band of the B transition are shown to be coincident with absorption features in the spectrum of the carbon star HD 56126. †Dedicated to Professor Andrzej Sadlej on the occasion of his 65th birthday.