Valence Excited States of NH and CH and Theoretical Transition Probabilities

Abstract

The electronic structure of the four lowest excited states of NH and CH was studied by means of single‐configuration SCF calculations. The calculation located the singlet system of NH with respect to the triplet and predicted the location of the experimentally unknown $a^4{\Sigma }^{+}$ state of CH. A number of one‐electron molecular properties was computed. The calculated electric dipole moments agreed well with experiment. The parameters for the hyperfine splitting of the ground state of CH was also calculated. The oscillator strengths computed for a number of transitions in NH and CH were shown to have order of magnitude accuracy only. The same situation is expected to hold in the calculation of oscillator strengths for other molecular systems with SCF wavefunctions.