THEORETICAL-STUDY OF THE NITROGEN-ATOM HYPERFINE COUPLING-CONSTANT .2.

The N hyperfine coupling constant has been computed using multireference configuration interaction (MRCI) and averaged coupled pair functional (ACPF) treatments in very large one-particle basis sets. Unlike previous calculations, no selection of configurations has been performed. The calculations again illustrate the difficulty of computing the N hyperfine coupling constant accurately. The best MRCI result of 10.7 MHz is larger than the accurate experimental value of 10.4509 MHz, while the best ACPF result (10.3 MHz) is smaller than experiment. The difference between this work and previous calculations is discussed. © 1990 American Institute of Physics.