A dramatic spin-orbit effect observed in the vibrational frequencies of the chloroiodomethane cation

Abstract

(Chemical Equation Presented) The vibrational spectrum of [CH 235ClI]+ (see formula) was recorded by mass-analyzed threshold ionization (MATI) spectrometry. Spin-orbit effects were used in density functional calculations to determine the structure of the ground state of the cation. The results suggest that spin-orbit terms should be treated the same as other relativistic effects in some cases. © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.