Abstract
We present a methodology for the theoretical evaluation of infrared intensities for molecules in solution in the polarizable continuum model (PCM) framework. In particular we focus on the calculation of terms related to the solvent polarization induced by the probing field (cavity field term) and on their dependence on the cavity geometry. Numerical tests for few model molecules have been done and compared with semiclassical models.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.