• Role of zero-point vibrational corrections to carbon hyperfine coupling constants in organic pi radicals 

      Chen, Xiao; Rinkevicius, Zilvinas; Ruud, Kenneth; Ågren, Hans (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      By analyzing a set of organic π radicals, we demonstrate that zero-point vibrational corrections give significant contributions to carbon hyperfine coupling constants, in one case even inducing a sign reversal for the coupling constant. We discuss the implications of these findings for the computational analysis of electron paramagnetic spectra based on hyperfine coupling constants evaluated at the ...