The interpretation of molecular magnetic hyperfine interactions

摘要: Investigations of the hyperfine structure in excited electronic states several free radical species have revealed shortcomings currently accepted values used for theoretical interpretation such interactions. We introduce updated reference atomic from a combination experimental observations and ab initio calculations. The latter are at Hartree-Fock multireference configuration interaction levels theory test cases discussed. Furthermore, ground state coupling constants calculated using both range first- second-row diatomic hydride nonhydride radicals. These results, together with selection other measurements then compared data where available, implications revised