화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.104, No.44, 9874-9879, 2000
On the calculation of infrared intensities in solution within the polarizable continuum model
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.