Theoretical studies on molecular magnetic properties

摘要: The present work addresses isotropic hyperfine coupling constants in polyatomic systems with a particular emphasis on largely neglected, but posteriori significant, effect, namely zero-point vibrational corrections. Using the density functional restricted-unrestricted approach, corrections are evaluated for allyl radical and four of its derivatives. In addition establishing numerical size to constants, we simple guidelines useful identifying hydrogens which such significant. Based our findings, critically re-examine computational procedures used determination general as well practice using experimental reference data when benchmarking optimizing exchange-correlation functionals basis sets calculations.