R. Cammi et al., On the calculation of infrared intensities in solution within the polarizable continuum model, J PHYS CH A, 104(44), 2000, pp. 9874-9879
We present a methodology for the theoretical evaluation of infrared intensi
ties for molecules in solution in the polarizable continuum model (PCM) fra
mework. In particular we focus on the calculation of terms related to the s
olvent polarization induced by the probing field (cavity field term) and on
their dependence on the cavity geometry. Numerical tests for few model mol
ecules have been done and compared with semiclassical models.