4.6 Article

On the calculation of infrared intensities in solution within the polarizable continuum model

Journal

JOURNAL OF PHYSICAL CHEMISTRY A
Volume 104, Issue 44, Pages 9874-9879

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/jp001749z

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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.

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