PNNL

Abstract

We present a high-resolution numerical analysis on the six electronic states that are coupled to the B state via hyperfine interactions in molecular iodine. The four hyperfine parameters, CB, dB, dB, and eqQB, are calculated using the available potential energy curves and the wave functions constructed from the separated-atom basis set. In the calculation, we are able to obtain a maximum separation of the contributions from all the six electronic states and compare each individual term with the high-precision spectroscopic data, providing an independent verification of the relevant electronic structure.