Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 104, Issue 44, Pages 9874-9879Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp001749z
Keywords
-
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available