Abstract
The accuracy of anharmonic frequencies for semirigid free radicals obtained by a second order perturbative treatment based on CCSD(T) force fields is investigated for the prototypical H 2CN and F 2CN radicals. B3LYP computations show that most of the DFT errors are related to the harmonic part of the force field, so that hybrid models in which harmonic frequencies computed by coupled-cluster methods are coupled to anharmonic contributions obtained by proper density functionals perform very well. This finding paves the route toward the computation of accurate vibrational frequencies for quite large unstable open-shell species of current biological and/or technological interest.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
