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

Authors
Cammi, R Cappelli, C Corni, S Tomasi, J
Citation
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
Citations number
34
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
104
Issue
44
Year of publication
2000
Pages
9874 - 9879
Database
ISI
SICI code
1089-5639(20001109)104:44<9874:OTCOII>2.0.ZU;2-G
Abstract
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.