Analysis of structural dependence of anisotropic hyperfine interactions of 14N in nitrosyl radicals, in the ab initio Hartree-Fock approximation

In the example of H2NO, a study has been made of how the choice of Gaussian basis sets influences the constants of hyperfine interaction with 14N. The application of uncontracted, expanded basis sets of the type of (10s5p|5s), (11s7p|6s) can provide a considerable improvement in the results. From a comparison with data on a series of radicals, it has been shown that variations of the constant are due mainly to changes in the geometric parameters of the >N-O fragments. Approximation formulas are proposed for the geometric relationships